1-[(2-bromophenyl)(isocyano)methanesulfonyl]-4-methylbenzene

• ChemBase编号: 66394
• 分子式: C15H12BrNO2S
• 平均质量: 350.23028
• 单一同位素质量: 348.97721163
• SMILES: C(c1c(cccc1)Br)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccccc1Br
• InChI: InChI=1S/C15H12BrNO2S/c1-11-7-9-12(10-8-11)20(18,19)15(17-2)13-5-3-4-6-14(13)16/h3-10,15H,1H3
• InChIKey: FDHXCUCSERDBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-bromophenyl)(isocyano)methanesulfonyl]-4-methylbenzene; 1-bromo-2-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• IUPAC传统名: 1-[(2-bromophenyl)(isocyano)methanesulfonyl]-4-methylbenzene; 1-bromo-2-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• 别名: a-Tosyl-(2-bromobenzyl) isocyanide; alpha-Tosyl-(2-bromobenzyl) isocyanide; (2-Bromophenyl)(isocyano)methyl 4-methylphenyl sulphone; Alpha-Tosyl-(2-bromobenzyl) isocyanide

登记号

• CAS号: 936548-16-2
• MDL号: MFCD04114784
• PubChem SID: 162032132
• PubChem CID: 45036843

理论计算性质

• Acid pKa: 11.947247
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.243819
• LogD (pH = 7.4): 2.2438068
• Log P: 2.243819
• 摩尔折射率: 91.4628 cm^3
• 极化性: 32.571766 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%