1-[(4-fluorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene

• ChemBase编号: 66399
• 分子式: C15H12FNO2S
• 平均质量: 289.3246832
• 单一同位素质量: 289.05727785
• SMILES: C(c1ccc(cc1)F)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)F
• InChI: InChI=1S/C15H12FNO2S/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: UXCQPEDHCCJBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene; 1-fluoro-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• IUPAC传统名: 1-[(4-fluorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene; 1-fluoro-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• 别名: α-(对甲苯磺酰基)-4-氟苄基异腈; a-Tosyl-(4-fluorobenzyl) isocyanide; alpha-Tosyl-(4-chlorobenzyl) isocyanide; (4-Fluorophenyl)(isocyano)methyl 4-methylphenyl sulphone; Alpha-Tosyl-(4-fluorobenzyl) isocyanide; alpha-(p-Toluenesulfonyl)-4-fluorobenzylisonitrile

登记号

• CAS号: 165806-95-1
• MDL号: MFCD03787932
• PubChem SID: 162032137
• PubChem CID: 10827289

理论计算性质

• Acid pKa: 12.672885
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6177684
• LogD (pH = 7.4): 1.6177661
• Log P: 1.6177684
• 摩尔折射率: 84.0564 cm^3
• 极化性: 29.488539 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; Irritant
• 欧盟危险性物质标志: X
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

产品相关信息

• 纯度: 95+%; 97%