4165-62-2

• 常用中文名：苯酚-2,3,4,5,6-d5
• 常用英文名：(2H5)Phenol
• CAS号：4165-62-2
• 分子式：C₆HD₅O
• 分子量：99.142
• 发布时间：2018-08-08 12:09:54
• 更新时间：2024-01-02 06:03:21
• 下载msds

名称

• 中文名: 苯酚-2,3,4,5,6-d5
• 英文名: 2,3,4,5,6-pentadeuteriophenol
• 中文别名: 氘代苯酚
• 英文别名: Phenol-2,3,4,5,6-d5; Phenol-d; (H)Phenol; MFCD00084164

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 181.8±0.0 °C at 760 mmHg
• 熔点: 40-42ºC(lit.)
• 分子式: C₆HD₅O
• 分子量: 99.142
• 闪点: 79.4±0.0 °C
• 精确质量: 99.073250
• PSA: 20.23000
• LogP: 1.48
• 外观性状: 固体
• 蒸汽压: 0.6±0.3 mmHg at 25°C
• 折射率: 1.553
• 储存条件:

  密闭,阴凉干燥处保存，容器内充入氮气

• 稳定性:

  常温常压下稳定

  避免强氧化剂,强碱，强酸

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:1

  4.可旋转化学键数量:0

  5.互变异构体数量:2

  6.拓扑分子极性表面积20.2

  7.重原子数量:7

  8.表面电荷:0

  9.复杂度:46.1

  10.同位素原子数量:5

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：未确定

  2. 密度（g/mLat 25°C）：1.127

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：40-42

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,7600mmHg）：180

  7. 折射率（n20/D）：未确定

  8. 闪点（ºC）：79

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（mmHg,20ºC）：未确定

  12. 饱和蒸气压（kPa,114.4 ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（MPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定

MSDS

SECTION 1: Identification of the substance/mixture and of the company/undertaking Product identifiers Product name: Phenol-2,3,4,5,6-d5 REACH No.: A registration number is not available for this substance as the substance or its uses are exempted from registration, the annual tonnage does not require a registration or the registration is envisaged for a later registration deadline. CAS-No.: 4165-62-2 Relevant identified uses of the substance or mixture and uses advised against Identified uses: Laboratory chemicals, Manufacture of substances SECTION 2: Hazards identification Classification of the substance or mixture Classification according to Regulation (EC) No 1272/2008 Germ cell mutagenicity (Category 2), H341 Acute toxicity, Inhalation (Category 3), H331 Acute toxicity, Dermal (Category 3), H311 Acute toxicity, Oral (Category 3), H301 Specific target organ toxicity - repeated exposure (Category 2), H373 Skin corrosion (Category 1B), H314 For the full text of the H-Statements mentioned in this Section, see Section 16. Classification according to EU Directives 67/548/EEC or 1999/45/EC R68 T ToxicR23/24/25 C CorrosiveR34 Xn HarmfulR48/20/21/22 For the full text of the R-phrases mentioned in this Section, see Section 16. Label elements Labelling according Regulation (EC) No 1272/2008 Pictogram Signal wordDanger Hazard statement(s) H301Toxic if swallowed. H311Toxic in contact with skin. H314Causes severe skin burns and eye damage. H331Toxic if inhaled. H341Suspected of causing genetic defects. H373May cause damage to organs through prolonged or repeated exposure. Precautionary statement(s) P261Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray. P280Wear protective gloves/ protective clothing/ eye protection/ face protection. P301 + P310IF SWALLOWED: Immediately call a POISON CENTER or doctor/ physician. P305 + P351 + P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310Immediately call a POISON CENTER or doctor/ physician. Supplemental Hazardnone Statements Other hazards - none SECTION 3: Composition/information on ingredients Substances Chemical characterization : Natural product Formula: C6D5HO Molecular Weight: 99,14 g/mol CAS-No.: 4165-62-2 Hazardous ingredients according to Regulation (EC) No 1272/2008 ComponentClassificationConcentration Phenol-2,3,4,5,6-d5 CAS-No.4165-62-2Acute Tox. 3; Skin Corr. 1B;<= 100 % Index-No.604-001-00-2Muta. 2; STOT RE 2; H301 + H311 + H331, H314, H341, H373 Hazardous ingredients according to Directive 1999/45/EC ComponentClassificationConcentration Phenol-2,3,4,5,6-d5 CAS-No.4165-62-2T, Mut.Cat.3, R23/24/25 - R34 <= 100 % Index-No.604-001-00-2- R48/20/21/22 - R68 For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16 SECTION 4: First aid measures Description of first aid measures General advice Consult a physician. Show this safety data sheet to the doctor in attendance. If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician. In case of skin contact Take off contaminated clothing and shoes immediately. Wash off with soap and plenty of water. Take victim immediately to hospital. Consult a physician. In case of eye contact Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician. If swallowed Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician. Most important symptoms and effects, both acute and delayed The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in section 11 Indication of any immediate medical attention and special treatment needed no data available SECTION 5: Firefighting measures Extinguishing media Suitable extinguishing media Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Special hazards arising from the substance or mixture Carbon oxides Advice for firefighters Wear self contained breathing apparatus for fire fighting if necessary. Further information no data available SECTION 6: Accidental release measures Personal precautions, protective equipment and emergency procedures Wear respiratory protection. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8. Environmental precautions Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Methods and materials for containment and cleaning up Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal. Reference to other sections For disposal see section 13. SECTION 7: Handling and storage Precautions for safe handling Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2. Conditions for safe storage, including any incompatibilities Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Store under inert gas. hygroscopic Specific end use(s) A part from the uses mentioned in section 1.2 no other specific uses are stipulated SECTION 8: Exposure controls/personal protection Control parameters Components with workplace control parameters Exposure controls Appropriate engineering controls Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling the product. Personal protective equipment Eye/face protection Face shield and safety glasses Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Full contact Material: butyl-rubber Minimum layer thickness: 0,3 mm Break through time: 480 min Material tested:Butoject® (KCL 897 / Z677647, Size M) Splash contact Material: Nitrile rubber Minimum layer thickness: 0,2 mm Break through time: 30 min Material tested:Dermatril® P (KCL 743 / Z677388, Size M) data source: KCL GmbH, D-36124 Eichenzell, phone +49 (0)6659 87300, test method: EN374 If used in solution, or mixed with other substances, and under conditions which differ from EN 374, contact the supplier of the CE approved gloves. This recommendation is advisory only and must be evaluated by an industrial hygienist and safety officer familiar with the specific situation of anticipated use by our customers. It should not be construed as offering an approval for any specific use scenario. Body Protection Complete suit protecting against chemicals, The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Respiratory protection Where risk assessment shows air-purifying respirators are appropriate use a full-face particle respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU). Control of environmental exposure Prevent further leakage or spillage if safe to do so. Do not let product enter drains. SECTION 9: Physical and chemical properties Information on basic physical and chemical properties a) AppearanceForm: solid b) Odourno data available c) Odour Thresholdno data available d) pHno data available e) Melting point/freezingMelting point/range: 40 - 42 °C pointMelting point/range: 40 - 42 °C - lit. f) Initial boiling point and 182 °C boiling range182 °C - lit. g) Flash point79 °C - closed cup h) Evapouration rateno data available i) Flammability (solid, gas) no data available j) Upper/lowerno data available flammability or explosive limits k) Vapour pressureno data available l) Vapour densityno data available m) Relative density1,127 g/mL at 25 °C1,127 g/cm3 at 25 °C n) Water solubilityno data available o) Partition coefficient: n- no data available octanol/water p) Auto-ignitionno data available temperature q) Decompositionno data available temperature r) Viscosityno data available s) Explosive propertiesno data available t) Oxidizing propertiesno data available Other safety information no data available SECTION 10: Stability and reactivity Reactivity no data available Chemical stability Stable under recommended storage conditions. Possibility of hazardous reactions no data available Conditions to avoid no data available Incompatible materials no data available Hazardous decomposition products Other decomposition products - no data available In the event of fire: see section 5 SECTION 11: Toxicological information Information on toxicological effects Acute toxicity no data available Skin corrosion/irritation no data available Serious eye damage/eye irritation Respiratory or skin sensitisation no data available Germ cell mutagenicity In vitro tests showed mutagenic effects Carcinogenicity IARC:3 - Group 3: Not classifiable as to its carcinogenicity to humans (Phenol-2,3,4,5,6-d5) Reproductive toxicity Specific target organ toxicity - single exposure no data available Specific target organ toxicity - repeated exposure May cause damage to organs through prolonged or repeated exposure. Aspiration hazard no data available Additional Information RTECS: Not available Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and skin., spasm, inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi, pneumonitis, pulmonary edema, burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting, Circulatory collapse, tachypnea, paralysis, Convulsions, Coma., necrosis of mouth and G.I. Tract, Jaundice, respiratory failure, cardiac arrest SECTION 12: Ecological information Toxicity no data available Persistence and degradability no data available Bioaccumulative potential no data available Mobility in soil no data available Results of PBT and vPvB assessment PBT/vPvB assessment not available as chemical safety assessment not required/not conducted Other adverse effects no data available SECTION 13: Disposal considerations Waste treatment methods Product Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber. Contaminated packaging Dispose of as unused product. SECTION 14: Transport information UN number ADR/RID: 1671IMDG: 1671IATA: 1671 UN proper shipping name ADR/RID: PHENOL, SOLID IMDG: PHENOL, SOLID IATA:Phenol, solid Transport hazard class(es) ADR/RID: 6.1IMDG: 6.1IATA: 6.1 Packaging group ADR/RID: IIIMDG: IIIATA: II Environmental hazards ADR/RID: noIMDG Marine pollutant: noIATA: no Special precautions for user no data available SECTION 15 - REGULATORY INFORMATION N/A SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 符号: GHS05, GHS06, GHS08, GHS09
• 信号词: Danger
• 危害声明: H301 + H311 + H331-H314-H341-H373-H411
• 警示性声明: Missing Phrase - N15.00950417-P260-P280-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338
• 危害码 (欧洲): T,C
• 风险声明 (欧洲): R23/24/25
• 安全声明 (欧洲): S26-S28-S45-S24/25-S36-S37-S39
• 危险品运输编码: UN 1671 6.1/PG 2

合成路线

108-95-2 ~99% 4165-62-2

文献：Sawama, Yoshinari; Yamada, Tsuyoshi; Yabe, Yuki; Morita, Kosuke; Shibata, Kyoshiro; Shigetsura, Masahiro; Monguchi, Yasunari; Sajiki, Hironao Advanced Synthesis and Catalysis, 2013 , vol. 355, # 8 p. 1529 - 1534

87-86-5 ~0% 4165-62-2 93131-17-0

文献：Mukumoto, Mamoru; Mashimo, Takuya; Tsuzuki, Hirohisa; Tsukinoki, Takehito; Uezu, Noriko; et al. Journal of Chemical Research, Synopses, 1995 , # 10 p. 412 - 413

1076-43-3 ~% 4165-62-2

文献：McCulla, Ryan D.; Jenks, William S. Journal of the American Chemical Society, 2004 , vol. 126, # 49 p. 16058 - 16065

13127-88-3 ~% 4165-62-2

文献：Keresztury, Gabor; Billes, Ferenc; Kubinyi, Miklos; Sundius, Tom Journal of Physical Chemistry A, 1998 , vol. 102, # 8 p. 1371 - 1380

1076-43-3 ~% 4165-62-2 25294-85-3

文献：Schlosser, Manfred; Choi, Jung Hoon; Takagishi, Sadahito Tetrahedron, 1990 , vol. 46, # 16 p. 5633 - 5648

1076-43-3 ~% 23951-01-1 4165-62-2 13127-88-3 详细

文献：Sol, Veronica M.; Louw, Robert; Mulder, Peter Recueil des Travaux Chimiques des Pays-Bas, 1990 , vol. 109, p. 346 - 352

1076-43-3 7732-18-5 ~% 1486-01-7 4165-62-2

文献：Phung; Burton Radiation Research, 1957 , vol. 7, p. 199,202

上下游产品

上游产品  5
108-95-2 87-86-5 1076-43-3 13127-88-3
7732-18-5
下游产品  4
152404-44-9 284474-52-8 154492-74-7 50629-14-6