ethyl N-(2-bromoethyl)carbamate

• ChemBase编号: 162888
• 分子式: C5H10BrNO2
• 平均质量: 196.0424
• 单一同位素质量: 194.98949057
• SMILES: O(C(=O)NCCBr)CC
• Canonical SMILES: BrCCNC(=O)OCC
• InChI: InChI=1S/C5H10BrNO2/c1-2-9-5(8)7-4-3-6/h2-4H2,1H3,(H,7,8)
• InChIKey: BESCFIAGVMCBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-(2-bromoethyl)carbamate
• IUPAC传统名: ethyl N-(2-bromoethyl)carbamate
• 别名: N-(2-Bromoethyl)-carbamic Acid Ethyl Ester; Ethyl N-(2-bromoethyl)carbamate; N-(2-Bromoethyl)urethane; NSC 145420; N-(2-Bromoethyl)urethane

登记号

• CAS号: 7452-78-0
• PubChem SID: 162257023
• PubChem CID: 286694

理论计算性质

• Acid pKa: 13.967646
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.0194719
• LogD (pH = 7.4): 1.0194719
• Log P: 1.0194719
• 摩尔折射率: 38.0616 cm^3
• 极化性: 14.809893 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Diethyl Ether
• 外观: Pale Yellow Oil

详细说明

Toronto Research Chemicals - B684330

Urethane (U825300) derivative. Used in the preparation of chiral carbamate butanoates as pest control agents.

参考文献

• Wimmer, Z. et al.: Bioorgan Med. Chem. 15, 6037 (2007)