(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase编号: 9233
• 分子式: C10H7F3O2
• 平均质量: 216.1565896
• 单一同位素质量: 216.03981412
• SMILES: c1(cc(ccc1)C(F)(F)F)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
• InChIKey: KSBWHDDGWSYETA-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid; 3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC传统名: (2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid; 3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
• 别名: 3-(三氟甲基)肉桂酸，主要为反式; 3-(三氟甲基)苯乙烯酸; 3-(Trifluoromethyl)cinnamic acid; 3-[3-(Trifluoromethyl)phenyl]acrylic acid; 3-[3-(Trifluoromethyl)phenyl]prop-2-enoic acid; 3-(Trifluoromethyl)cinnamic acid 98%; 3-(Trifluoromethyl)cinnamic acid, predominantly trans; 3-(3-(Trifluoromethyl)phenyl)acrylic acid; 3-[3-(trifluoromethyl)phenyl]acrylic acid; 3-(3-Trifluoromethylphenyl)acrylic Acid; m-(Trifluoromethyl)cinnamic Acid; 3-(3-Trifluoromethylphenyl)-2-propenoic Acid

登记号

• CAS号: 779-89-5
• EC号: 212-301-6
• MDL号: MFCD00004393
• Beilstein号: 1963372
• PubChem SID: 160972540; 24850780
• PubChem CID: 719451

理论计算性质

• Acid pKa: 3.8364806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.346965
• LogD (pH = 7.4): -0.23131375
• Log P: 3.0139349
• 摩尔折射率: 49.0336 cm^3
• 极化性: 17.424515 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 132-136°C; 132-136°C; 135-137 °C(lit.); 135-137°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37; 26-37/39
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280G-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%; 98+%
• 线性分子式: CF3C6H4CH=CHCO2H

详细说明

Apollo Scientific Ltd - PC7663

Mixture of cis/trans isomers

Sigma Aldrich - 178926

包装
1, 10 g in glass bottle

Toronto Research Chemicals - T791225

Had sedative hypnotic activity in mice, showing potent inhibition of spontaneous motility.

参考文献

• Nohno, T., et al: J. Pharm. Pharmacol., 33, 4383 (1981).