1014-81-9

• 常用中文名：3-(三氟甲氧基)苯甲酸
• 常用英文名：3-(Trifluoromethoxy)benzoic acid
• CAS号：1014-81-9
• 分子式：C₈H₅F₃O₃
• 分子量：206.119
• 相关类别： 化学试剂 有机试剂 芳香酸
• 发布时间：2018-08-11 18:06:51
• 更新时间：2024-01-10 13:49:16
• 下载msds

名称

• 中文名: 3-(三氟甲氧基)苯甲酸
• 英文名: 3-(Trifluoromethoxy)benzoic acid
• 中文别名: 间三氟甲氧基苯甲酸
• 英文别名: EINECS 213-802-2; m-(Trifluoromethoxy)benzoic acid; QVR COXFFF; 3-(Trifluoromethoxy)benzoicacid; 3-Trifluormethoxy-benzoesaeure; 3-trifluoromethoxy benzoic acid; Benzoic acid, 3-(trifluoromethoxy)-; α,α,α-Trifluoro-m-anisic acid; MFCD00041501; 3-(Trifluoromethoxy)benzoic acid; 3-trifluoromethyloxybenzoic acid

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 243.8±35.0 °C at 760 mmHg
• 熔点: 89-92 °C(lit.)
• 分子式: C₈H₅F₃O₃
• 分子量: 206.119
• 闪点: 101.2±25.9 °C
• 精确质量: 206.019073
• PSA: 46.53000
• LogP: 3.06
• 外观性状: 白色粉末
• 蒸汽压: 0.0±0.5 mmHg at 25°C
• 折射率: 1.478
• 储存条件:

  保持容器密封，储存在阴凉，干燥的地方

• 稳定性:

  常温常压下稳定，避免氧化物接触

• 分子结构:

  1、 摩尔折射率：40.31

  2、 摩尔体积（m³/mol）：142.3

  3、 等张比容（90.2K）：349.6

  4、 表面张力（dyne/cm）：36.4

  5、 介电常数：不可用

  6、 偶极距（10 ^-24cm ³）：不可用

  7、 极化率：15.98

• 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:6

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积46.5

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:214

  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：未确定。

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：89-92

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,18mmHg）：未确定

  7. 折射率（n 20/D ）：未确定

  8. 闪点（ºF）：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：未确定

MSDS

Name: 3-(Trifluoromethoxy)benzoic acid, 99+% (titr.) Material Safety Data Sheet Synonym: CAS: 1014-81-9 Section 1 - Chemical Product MSDS Name: 3-(Trifluoromethoxy)benzoic acid, 99+% (titr.) Material Safety Data Sheet Synonym: SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 1014-81-9 3-(Trifluoromethoxy)benzoic acid, 99+% 99+% 213-802-2 +++++ Hazard Symbols: XI SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. Ingestion: The toxicological properties of this substance have not been fully investigated. Inhalation: Causes respiratory tract irritation. Chronic: Not available. SECTION 4 - FIRST AID MEASURES Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Skin: Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Ingestion: Get medical aid. Wash mouth out with water. Inhalation: Remove from exposure and move to fresh air immediately. Get medical aid if cough or other symptoms appear. Notes to Physician: SECTION 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. SECTION 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. SECTION 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood. Storage: Store in a cool, dry place. Store in a tightly closed container. SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Exposure Limits CAS# 1014-81-9: Personal Protective Equipment Eyes: Wear chemical splash goggles. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear a chemical apron. Respirators: A NIOSH/MSHA approved air purifying dust or mist respirator or European Standard EN 149. SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 86.0 - 88.0 deg C Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C8H5F3O3 Molecular Weight: 206.12 SECTION 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, strong acids, strong bases, strong reducing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide, hydrogen fluoride gas. Hazardous Polymerization: Has not been reported. SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1014-81-9 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-(Trifluoromethoxy)benzoic acid, 99+% - Not listed by ACGIH, IARC, or NTP. SECTION 12 - ECOLOGICAL INFORMATION SECTION 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. SECTION 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 1014-81-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 1014-81-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1014-81-9 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION MSDS Creation Date: 9/02/1997 Revision #2 Date: 3/18/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 对水是稍微有害的，不要让未稀释或大量的产品接触地下水，水道或者污水系统，若无政府许可，勿将材料排入周围环境储存

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36-S37/39
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2918990090

合成路线

124-38-9 2252-44-0 ~87% 1014-81-9

文献：Castagnetti, Eva; Schlosser, Manfred European Journal of Organic Chemistry, 2001 , # 4 p. 691 - 695

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海关

海关编码	2918990090
中文概述	2918990090. 其他含其他附加含氧基羧酸（包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物）. 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	2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%