(1r,4r)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 51059
• 分子式: C8H11F3O2
• 平均质量: 196.1669496
• 单一同位素质量: 196.07111425
• SMILES: [C@@H]1(CC[C@@H](CC1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)C(F)(F)F
• InChI: InChI=1S/C8H11F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13)/t5-,6-
• InChIKey: LMEAZIIFLVDISW-IZLXSQMJSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• 别名: trans-4-(Trifluoromethyl)cyclohexanecarboxylic acid; trans-4-(Trifluoromethyl)cyclohexane-carboxylic acid; trans-4-(Trifluoromethyl)cyclohexanecarboxylic Acid

登记号

• CAS号: 133261-33-3
• MDL号: MFCD09037363
• PubChem SID: 162055822
• PubChem CID: 2779182

理论计算性质

• Acid pKa: 4.0854716
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0268548
• LogD (pH = 7.4): -0.6535451
• Log P: 2.45447
• 摩尔折射率: 39.2524 cm^3
• 极化性: 14.846275 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 151-156 °C

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 7/9-26-36/37/39-45
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338

产品相关信息

• 纯度: 96%; 98%
• Empirical Formula (Hill Notation): C8H11F3O2

详细说明

Sigma Aldrich - 730009

包装
1 g in glass bottle

Toronto Research Chemicals - T791220

A cyclic haloalkyl substituted carboxylic acid used in the preparation of antiviral agents.