1-bromo-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene

• ChemBase编号: 66395
• 分子式: C15H12BrNO2S
• 平均质量: 350.23028
• 单一同位素质量: 348.97721163
• SMILES: C(c1ccc(cc1)Br)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)Br
• InChI: InChI=1S/C15H12BrNO2S/c1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12/h3-10,15H,1H3
• InChIKey: AMMDZRMHSZRYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-bromo-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene; 1-[(4-bromophenyl)(isocyano)methanesulfonyl]-4-methylbenzene
• IUPAC传统名: 1-bromo-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene; 1-[(4-bromophenyl)(isocyano)methanesulfonyl]-4-methylbenzene
• 别名: Alpha-Tosyl-(4-bromobenzyl) isocyanide; 4-Bromo-1-[isocyano(toluene-4-sulphonyl)]methylbenzene; (4-Bromophenyl)(isocyano)methyl 4-methylphenyl sulphone; a-Tosyl-(4-bromobenzyl) isocyanide; 4-BROMO-1-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-BENZENE

登记号

• CAS号: 655254-61-8
• MDL号: MFCD04114782
• PubChem SID: 162032133
• PubChem CID: 2771757

理论计算性质

• Acid pKa: 12.843757
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.243819
• LogD (pH = 7.4): 2.2438176
• Log P: 2.243819
• 摩尔折射率: 91.4628 cm^3
• 极化性: 32.57063 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: IRRITANT; Toxic
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%