713-67-7

• 常用中文名：4'-(三氟甲硫基)苯乙酮
• 常用英文名：4-((Trifluoromethyl)thio)acetophenone
• CAS号：713-67-7
• 分子式：C₉H₇F₃OS
• 分子量：220.21100
• 发布时间：2018-04-17 08:00:00
• 更新时间：2024-01-03 19:05:18

名称

• 中文名: 4’-(三氟甲硫基)苯乙酮
• 英文名: 1-[4-(trifluoromethylsulfanyl)phenyl]ethanone
• 中文别名: 4'-(三氟甲硫基)苯乙酮
• 英文别名: jrd-0364; MFCD00236332

物化性质

• 密度: 1.32g/cm3
• 沸点: 204.9ºC at 760 mmHg
• 分子式: C₉H₇F₃OS
• 分子量: 220.21100
• 闪点: 77.7ºC
• 精确质量: 220.01700
• PSA: 42.37000
• LogP: 3.50110
• 折射率: 1.503
• 储存条件:

  存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。

• 稳定性:

  远离氧化物。

• 分子结构:

  1、 摩尔折射率：49.12

  2、 摩尔体积（m³/mol）：166.1

  3、 等张比容（90.2K）：403.2

  4、 表面张力（dyne/cm）：34.6

  5、 介电常数：

  6、 偶极距（10 ^-24cm ³）：

  7、 极化率：19.47

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.3

  2.氢键供体数量:0

  3.氢键受体数量:5

  4.可旋转化学键数量:2

  5.互变异构体数量:2

  6.拓扑分子极性表面积42.4

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:207

  10.同位素原子数量:0

  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：白色晶体。

  2. 密度（g/mL,25/4℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：28-31

  5. 沸点（ºC,常压）：

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  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（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：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（KPa）：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：不能溶于水。

MSDS

SECTION 1: Identification of the substance/mixture and of the company/undertaking Product identifiers Product name: 4'-(Trifluoromethylthio)Acetophenone : MNO000016 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. SECTION 2: Hazards identification Classification of the substance or mixture Classification according to Regulation (EC) No 1272/2008 Acute toxicity, Oral (Category 4), H302 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 Xn HarmfulR22 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 wordWarning Hazard statement(s) Harmful if swallowed. Precautionary statement(s)none Supplemental Hazardnone Statements Other hazards This substance/mixture contains no components considered to be either persistent, bioaccumulative and toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher. SECTION 3: Composition/information on ingredients Substances Molecular weight: 220,22 g/mol Hazardous ingredients according to Regulation (EC) No 1272/2008 ComponentClassificationConcentration 4'-(Trifluoromethylthio)Acetophenone Acute Tox. 4; H302<= 100 % Hazardous ingredients according to Directive 1999/45/EC ComponentClassificationConcentration 4'-(Trifluoromethylthio)Acetophenone Xn, R22<= 100 % 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 Wash off with soap and plenty of water. Consult a physician. In case of eye contact Flush eyes with water as a precaution. If swallowed 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 Nature of decomposition products not known. Advice for firefighters Wear self-contained breathing apparatus for firefighting if necessary. Further information No data available SECTION 6: Accidental release measures Personal precautions, protective equipment and emergency procedures Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Avoid breathing dust. For personal protection see section 8. Environmental precautions 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. Storage class (TRGS 510): Non Combustible Solids Specific end use(s) Apart 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 Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday. Personal protective equipment Eye/face protection Safety glasses with side-shields conforming to EN166 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. 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 For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU). Control of environmental exposure 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/freezingNo data available point f) Initial boiling point and No data available boiling range g) Flash pointNo data available h) Evaporation 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 densityNo data available 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 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 No data available Respiratory or skin sensitisation No data available Germ cell mutagenicity No data available Carcinogenicity IARC:No component of this product present at levels greater than or equal to 0.1% is identified as probable, possible or confirmed human carcinogen by IARC. Reproductive toxicity No data available Specific target organ toxicity - single exposure No data available Specific target organ toxicity - repeated exposure No data available Aspiration hazard No data available Additional Information RTECS: Not available 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 This substance/mixture contains no components considered to be either persistent, bioaccumulative and toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher. 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: -IMDG: -IATA: - UN proper shipping name ADR/RID: Not dangerous goods IMDG: Not dangerous goods IATA:Not dangerous goods Transport hazard class(es) ADR/RID: -IMDG: -IATA: - Packaging group ADR/RID: -IMDG: -IATA: - Environmental hazards ADR/RID: noIMDG Marine pollutant: noIATA: no Special precautions for user No data available SECTION 15: Regulatory information This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006. Safety, health and environmental regulations/legislation specific for the substance or mixture No data available Chemical Safety Assessment SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境。

安全

• 危害码 (欧洲): T
• 风险声明 (欧洲): 36/37/38
• 安全声明 (欧洲): 26-36/37/39
• 海关编码: 2930909090

合成路线

2923-18-4 149104-90-5 ~% 713-67-7

文献：Tetrahedron, , vol. 69, # 48 p. 10262 - 10266

350-47-0 81290-20-2 ~73% 713-67-7

文献：Danoun, Gregory; Bayarmagnai, Bilguun; Gruenberg, Matthias F.; Goossen, Lukas J. Chemical Science, 2014 , vol. 5, # 4 p. 1312 - 1316

13329-40-3 1413732-47-4 ~84% 713-67-7

文献：Weng, Zhiqiang; He, Weiming; Chen, Chaohuang; Lee, Richmond; Tan, Davin; Lai, Zhiping; Kong, Dedao; Yuan, Yaofeng; Huang, Kuo-Wei Angewandte Chemie - International Edition, 2013 , vol. 52, # 5 p. 1548 - 1552 Angew. Chem., 2013 , vol. 125, # 5 p. 1588 - 1592

330-14-3 105-53-3 ~% 713-67-7

文献：J. Gen. Chem. USSR (Engl. Transl.), , vol. 31, p. 1315 - 1320,1219 - 1223

79631-89-3 ~% 713-67-7 115-11-7

文献：Journal of Organic Chemistry, , vol. 46, # 26 p. 5431 - 5434

上下游产品

上游产品  8
2923-18-4 149104-90-5 350-47-0 81290-20-2
13329-40-3 330-14-3 105-53-3 79631-89-3
下游产品  0

海关

海关编码	2930909090
中文概述	2930909090. 其他有机硫化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%