2,6-dihydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase编号: 22443
• 分子式: C7H3F3N2O2
• 平均质量: 204.1061296
• 单一同位素质量: 204.01466201
• SMILES: c1(c(cc(nc1O)O)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1c(O)nc(cc1C(F)(F)F)O
• InChI: InChI=1S/C7H3F3N2O2/c8-7(9,10)4-1-5(13)12-6(14)3(4)2-11/h1H,(H2,12,13,14)
• InChIKey: JRLZWXISQMMITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC传统名: 2,6-dihydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile
• 别名: 3-氰基-2,6-二羟基-4-(三氟甲基)吡啶; 2,6-Dihydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile; 2,6-Dihydroxy-4-(trifluoromethyl)nicotinonitrile; 2,6-Dihydroxy-4-(trifluoromethyl)nicotinonitrile; 2,6-Dihydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile, 97%; 3-Cyano-2,6-dihydroxy-4-(trifluoromethyl)pyridine

登记号

• CAS号: 3335-46-4
• MDL号: MFCD06200911
• PubChem SID: 160985750
• PubChem CID: 2782644

理论计算性质

• Acid pKa: 9.339879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0712407
• LogD (pH = 7.4): 2.0664103
• Log P: 2.0713024
• 摩尔折射率: 40.1852 cm^3
• 极化性: 14.0674 Å^3
• 极化表面积: 77.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: >220°C; 285 (dec) °C; 285(dec.)°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: X
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

产品相关信息

• 纯度: > 95%; 97%