2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carbonyl chloride

• ChemBase编号: 151048
• 分子式: C15H10ClNO
• 平均质量: 255.699
• 单一同位素质量: 255.04509163
• SMILES: c1ccc2c(c1)C=Cc1ccccc1N2C(=O)Cl
• Canonical SMILES: ClC(=O)N1c2ccccc2C=Cc2c1cccc2
• InChI: InChI=1S/C15H10ClNO/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H
• InChIKey: APJYHXJGXDPGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carbonyl chloride; 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carbonyl chloride
• IUPAC传统名: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carbonyl chloride; 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carbonyl chloride
• 别名: 亚氨基芪甲酰氯; Dibenz [b,f]azepine-5-carbonyl chloride; 5H-Dibenz[b,f]azepine-5-carbonyl Chloride; 5-(Chlorocarbonyl)-5H-dibenz[b,f]azepine; N-(Chlorocarbonyl)-5H-dibenz[b,f]azepine; Iminostilbene N-Carbonyl Chloride

登记号

• CAS号: 33948-22-0
• MDL号: MFCD00792462
• PubChem SID: 162245207; 24879048
• PubChem CID: 182151

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.1063027
• LogD (pH = 7.4): 4.1063027
• Log P: 4.1063027
• 摩尔折射率: 73.9243 cm^3
• 极化性: 27.658745 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Methanol
• 外观: Pink Solid
• 熔点: 149-153 °C(lit.)

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C15H10ClNO

详细说明

Sigma Aldrich - 548644

包装
5 g in glass bottle

Toronto Research Chemicals - I445010

An intermediate in the preparation of Carbamazepine.

参考文献

• Bellucci, G., et al.: J. Med. Chem., 30, 768 (1987)
• Takayama, H., et al.: Bioorg. Med. Chem. Lett., 17, 4729 (1987)