4-chloro-9-methyl-2,9-dihydro-1H-carbazole-3-carbaldehyde

• ChemBase编号: 86193
• 分子式: C14H12ClNO
• 平均质量: 245.70418
• 单一同位素质量: 245.06074169
• SMILES: n1(c2c(c3c1cccc3)C(=C(CC2)C=O)Cl)C
• Canonical SMILES: O=CC1=C(Cl)c2c(CC1)n(c1c2cccc1)C
• InChI: InChI=1S/C14H12ClNO/c1-16-11-5-3-2-4-10(11)13-12(16)7-6-9(8-17)14(13)15/h2-5,8H,6-7H2,1H3
• InChIKey: LREREXKWGCANDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-9-methyl-2,9-dihydro-1H-carbazole-3-carbaldehyde
• IUPAC传统名: 4-chloro-9-methyl-1,2-dihydrocarbazole-3-carbaldehyde
• 别名: 4-chloro-9-methyl-2,9-dihydro-1H-carbazole-3-carboxaldehyde

登记号

• MDL号: MFCD00278335
• PubChem SID: 162073309
• PubChem CID: 2797893

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6633108
• LogD (pH = 7.4): 2.6633108
• Log P: 2.6633108
• 摩尔折射率: 70.4615 cm^3
• 极化性: 27.424776 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true