ethyl 2-bromoacetate

• ChemBase编号: 107513
• 分子式: C4H7BrO2
• 平均质量: 167.00118
• 单一同位素质量: 165.96294146
• SMILES: CCOC(=O)CBr
• Canonical SMILES: CCOC(=O)CBr
• InChI: InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3
• InChIKey: PQJJJMRNHATNKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-bromoacetate
• IUPAC传统名: ethyl bromoacetate
• 别名: 溴乙酸乙酯; ethyl 2-bromoacetate; Bromoacetic acid, ethyl ester; Antol; Ethoxycarbonylmethyl bromide; Bromoacetic acid ethyl ester; (6R-trans)-3-[(Acetyloxy)methyl]-7-[(bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid; 7-(2-Bromoacetamido)cephalosporanic Acid; 7-Bromoacetylaminocephalosporanic Acid; Ethylbromoacetate; ETHYL BROMOACETATE; Ethyl bromoacetate

登记号

• CAS号: 26973-80-8; 105-36-2
• EC号: 203-290-9
• MDL号: MFCD00000191
• Beilstein号: 506456
• PubChem SID: 162093921; 24850287; 24848125
• PubChem CID: 7748
• CHEMBL: 1085948
• Chemspider ID: 7462
• 维基百科标题: Ethyl_bromoacetate

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.0021954
• LogD (pH = 7.4): 1.0021954
• Log P: 1.0021954
• 摩尔折射率: 29.8981 cm^3
• 极化性: 11.863835 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Insoluble in water
• 外观: Colorless to yellow liquid; Off-white Solid
• 熔点: -14°C; -38°C; -38°C
• 沸点: 158°C; 159 °C(lit.); 159°C; 168°C
• 闪点: 116.6 °F; 47 °C; 47°C (116.6°F); 47°C(117°F)
• 密度: 1.5059 g/ml; 1.506; 1.506 g/mL at 25 °C(lit.); 1.51 g/cm^3
• 折射率: 1.4510; n20/D 1.451; n20/D 1.451(lit.)
• 蒸汽压: 2.6 mmHg ( 25 °C)

安全信息

• 保存条件: Amber Vial, Refrigerator, Under inert atmosphere
• RTECS编号: AF6000000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 1603; UN1603
• 德国WGK号: 1
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 26/27/28; R:26/27/28; R26/27/28
• 安全公开号: 1/2-7/9-26-45; 7/9-26-45; S:26-45-7/9; S1/2, S7/9, S26, S45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06
• GHS警示词: Danger
• NFPA704:
  

  0

  3

  4
• GHS危险声明: H300-H310-H330; H300-H310-H330-H226
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501A; P260-P264-P280-P284-P301 + P310-P302 + P350
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1603 6.1/PG 2

产品相关信息

• 纯度: ≥97.0% (GC); 95+%; 98%
• 级别: purum; reagent grade
• 线性分子式: BrCH2COOC2H5

详细说明

MP Biomedicals - 05204032

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 133973

包装
5, 100, 500 g in glass bottle

Sigma Aldrich - 17020

Caution
储存期间可变为棕色

Toronto Research Chemicals - B679125

An analog of glutaryl-7-amino cephalosporanic acid (GL-7-ACA). Can inhibit and specifically alkylate GL-7-ACA acylase (C130) from Pseudomonas sp.130 by forming a carbon-carbon bond between BA-7-ACA and the C-2 on indole ring of Trp-β4 residue of C130.

参考文献

• Zhang, W. et al.; Biochem. Bioph. Res. Co. 313, 555 (2004)
• Huang, X. et al.; J. Biol. Chem. 277, 10256 (2002)