4-iodo-2,5-dimethylaniline

• ChemBase编号: 144167
• 分子式: C8H10IN
• 平均质量: 247.07617
• 单一同位素质量: 246.98579733
• SMILES: Cc1cc(c(cc1I)C)N
• Canonical SMILES: Cc1cc(I)c(cc1N)C
• InChI: InChI=1S/C8H10IN/c1-5-4-8(10)6(2)3-7(5)9/h3-4H,10H2,1-2H3
• InChIKey: JIJNBUOAWDGTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-iodo-2,5-dimethylaniline
• IUPAC传统名: 4-iodo-2,5-dimethylaniline
• 别名: (4-Iodo-2,5-dimethylphenyl)amine

登记号

• CAS号: 117832-13-0
• MDL号: MFCD04138433
• PubChem SID: 162238384
• PubChem CID: 4770984

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0873272
• LogD (pH = 7.4): 3.0999439
• Log P: 3.1001072
• 摩尔折射率: 54.2033 cm^3
• 极化性: 20.0953 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H10IN

详细说明

Sigma Aldrich - CBR00444

Other Notes
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