[6-(trifluoromethyl)pyridin-3-yl]methanol

• ChemBase编号: 10050
• 分子式: C7H6F3NO
• 平均质量: 177.1238496
• 单一同位素质量: 177.04014848
• SMILES: c1c(ncc(c1)CO)C(F)(F)F
• Canonical SMILES: OCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)6-2-1-5(4-12)3-11-6/h1-3,12H,4H2
• InChIKey: CBSXUFWMVOAHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(trifluoromethyl)pyridin-3-yl]methanol
• IUPAC传统名: [6-(trifluoromethyl)pyridin-3-yl]methanol
• 别名: 6-三氟甲基-3-吡啶甲醇; [6-(Trifluoromethyl)-3-pyridinyl]methanol; [6-(Trifluoromethyl)pyridin-3-yl]methanol; 5-(Hydroxymethyl)-2-(trifluoromethyl)pyridine; 6-(Trifluoromethyl)pyridine-3-methanol

登记号

• CAS号: 1736-71-6; 386704-04-7
• MDL号: MFCD01862648
• PubChem SID: 160973357; 24883074
• PubChem CID: 3613895

理论计算性质

• Acid pKa: 14.638213
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2519076
• LogD (pH = 7.4): 1.2519222
• Log P: 1.2519225
• 摩尔折射率: 36.3187 cm^3
• 极化性: 13.225075 Å^3
• 极化表面积: 33.12 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: Oil
• 沸点: 100-102°C/0.75mm; 100-102°C/1mm
• 闪点: >110 °C; >110°C; >230 °F
• 密度: 1.394

安全信息

• 保存注意事项: Toxic/Corrosive/Irritant/Store under Argon
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2810
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-37/38-41-43
• 安全公开号: 26-36/37/39-45
• TSCA收录: false
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H317-H318-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

产品相关信息

• 纯度: >95%; 97%
• Empirical Formula (Hill Notation): C7H6F3NO

详细说明

Sigma Aldrich - 640050

包装
1, 5 g in glass bottle
Application
Reactant involved in synthesis of human 11β-hydroxysteroid dehydrogenase type 11