4-chloro-2-methyl-6-(trifluoromethyl)quinoline

• ChemBase编号: 98120
• 分子式: C11H7ClF3N
• 平均质量: 245.6281896
• 单一同位素质量: 245.02191157
• SMILES: n1c(cc(c2cc(ccc12)C(F)(F)F)Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(n1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N/c1-6-4-9(12)8-5-7(11(13,14)15)2-3-10(8)16-6/h2-5H,1H3
• InChIKey: RPZVTQFAPZXWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-methyl-6-(trifluoromethyl)quinoline
• IUPAC传统名: 4-chloro-2-methyl-6-(trifluoromethyl)quinoline
• 别名: 4-Chloro-6-(trifluoromethyl)quinaldine; 4-Chloro-2-methyl-6-(trifluoromethyl)quinoline; 4-CHLORO-2-METHYL-6-TRIFLUOROMETHYLQUINOLINE

登记号

• CAS号: 867167-05-3
• MDL号: MFCD02179774
• PubChem SID: 162084583
• PubChem CID: 17039878

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.731048
• LogD (pH = 7.4): 3.7439961
• Log P: 3.7441638
• 摩尔折射率: 55.3493 cm^3
• 极化性: 21.627476 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Air Sensitive/Store under Argon

产品相关信息

• 纯度: 98%