2-chloro-4-(trifluoromethyl)phenol

• ChemBase编号: 7486
• 分子式: C7H4ClF3O
• 平均质量: 196.5542696
• 单一同位素质量: 195.99027709
• SMILES: c1c(c(cc(c1)C(F)(F)F)Cl)O
• Canonical SMILES: Oc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3O/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3,12H
• InChIKey: YNWKEXMSQQUMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-(trifluoromethyl)phenol
• IUPAC传统名: 2-chloro-4-(trifluoromethyl)phenol
• 别名: 2-Chloro-4-trifluoromethylphenol; 3-Chloro-4-hydroxybenzotrifluoride; 2-Chloro-4-(trifluoromethyl)phenol; 3-Chloro-4-hydroxy-alpha,alpha,alpha-trifluorotoluene; 3-Chloro-4-hydroxybenzotrifluoride 98%; 2-Chloro-4-(trifuloromethyl)phenol

登记号

• CAS号: 35852-58-5
• MDL号: MFCD00042217
• PubChem SID: 160970793
• PubChem CID: 2736603

理论计算性质

• Acid pKa: 7.835916
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.1495883
• LogD (pH = 7.4): 3.0170739
• Log P: 3.1515737
• 摩尔折射率: 38.8174 cm^3
• 极化性: 14.226185 Å^3
• 极化表面积: 20.23 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

• 沸点: 64-66°C/13mm
• 闪点: 68°C
• 折射率: 1.474

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%