[3-(difluoromethyl)phenyl]methanol

• ChemBase编号: 97827
• 分子式: C8H8F2O
• 平均质量: 158.1453264
• 单一同位素质量: 158.05432132
• SMILES: OCc1cc(ccc1)C(F)F
• Canonical SMILES: OCc1cccc(c1)C(F)F
• InChI: InChI=1S/C8H8F2O/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,8,11H,5H2
• InChIKey: OSSWCETZVZILJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(difluoromethyl)phenyl]methanol
• IUPAC传统名: [3-(difluoromethyl)phenyl]methanol
• 别名: [3-(Difluoromethyl)phenyl]methanol; alpha,alpha-Difluoro-3-(hydroxymethyl)toluene; 3-(Hydroxymethyl)benzal fluoride; 3-(Difluoromethyl)benzyl alcohol

登记号

• CAS号: 1309875-03-3
• MDL号: MFCD19053257
• PubChem SID: 162084366
• PubChem CID: 53641584

理论计算性质

• Acid pKa: 14.941972
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.594984
• LogD (pH = 7.4): 1.594984
• Log P: 1.594984
• 摩尔折射率: 37.9579 cm^3
• 极化性: 14.105004 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant

详细说明

Apollo Scientific Ltd - PC49199

Packaged in Nalgene bottles