2-[azido(2H2)methyl]-1,3-difluorobenzene

• ChemBase编号: 167397
• 分子式: C7H5F2N3
• 平均质量: 169.1315064
• 单一同位素质量: 169.04515362
• SMILES: c1ccc(c(c1F)CN=[N+]=[N-])F
• Canonical SMILES: Fc1cccc(c1CN=[N+]=[N-])F
• InChI: InChI=1S/C7H5F2N3/c8-6-2-1-3-7(9)5(6)4-11-12-10/h1-3H,4H2
• InChIKey: JSZUBPHMRHROHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[azido(^2H₂)methyl]-1,3-difluorobenzene
• IUPAC传统名: 2-[azido(^2H₂)methyl]-1,3-difluorobenzene
• 别名: 2-(Azidomethyl)-1,3-difluoro-benzene-d2; 2,6-Difluorobenzyl Azide-d2

登记号

• PubChem SID: 162261530
• PubChem CID: 71316070

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1975987
• LogD (pH = 7.4): 2.1975987
• Log P: 2.3116443
• 摩尔折射率: 39.5992 cm^3
• 极化性: 13.949979 Å^3
• 极化表面积: 29.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Colorless Oil

详细说明

Toronto Research Chemicals - D445692

Intermediates in the preparation of an antiepilectic drug.