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

• ChemBase编号: 122874
• 分子式: C15H12ClNO
• 平均质量: 257.71488
• 单一同位素质量: 257.06074169
• SMILES: N1(C(=O)Cl)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: ClC(=O)N1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C15H12ClNO/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2
• InChIKey: COHHZMJBMIHLGF-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),3,5,7,11,13-hexaene-2-carbonyl chloride; 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carbonyl chloride
• IUPAC传统名: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonyl chloride; 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carbonyl chloride
• 别名: 亚氨基二苄甲酰氯; 酰氯亚氨基二苄; Iminodibenzyl-5-carbonyl chloride; 10,11-Dihydro-dibenz[b,f]azepine-5-carbonyl chloride; 10,11-dihydro-5H-dibenzo[b,f]azepine-5-carbonyl chloride; 10,11-Dihydro-5H-dibenz[b,f]azepine-5-carbonyl Chloride; 5-(Chlorocarbonyl)-10,11-dihydrodibenzazepine; 5-Chlorocarbonyl-10,11-dihydro-5H-dibenz[b,f]azepine; Iminodibenzyl 5-Carbonyl Chloride

登记号

• CAS号: 33948-19-5
• EC号: 251-756-5
• MDL号: MFCD00012314
• PubChem SID: 162217227; 24858702
• PubChem CID: 118579

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.3028245
• LogD (pH = 7.4): 4.3028245
• Log P: 4.3028245
• 摩尔折射率: 72.8077 cm^3
• 极化性: 27.59868 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: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Green Solid
• 熔点: 121-124 °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
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C15H12ClNO

详细说明

Sigma Aldrich - 308943

包装
5 g in glass bottle

Toronto Research Chemicals - I408100

Carbamazepine intermediate.

参考文献

• Duart, M., et al.: J. Med. Chem., 48, 1260 (2005)