2-bromoacetic acid

• ChemBase编号: 1953
• 分子式: C2H3BrO2
• 平均质量: 138.94802
• 单一同位素质量: 137.93164134
• SMILES: OC(=O)CBr
• Canonical SMILES: OC(=O)CBr
• InChI: InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
• InChIKey: KDPAWGWELVVRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromoacetic acid
• IUPAC传统名: to ntu
• 别名: 溴乙酸; Bromoacetic acid; 2-Bromoacetic acid 97%; 2-Bromoacetyl Group; α-Bromoacetic acid; Carboxymethyl bromidd; UN 1938; alpha-Bromoacetic acid; Bromoethanoic Acid; alpha-Bromoethanoic Acid; Monobromoacetic Acid; BROMOACETIC ACID; BROMOACETIC ACID, PRACT

登记号

• CAS号: 79-08-3
• EC号: 201-175-8
• MDL号: MFCD00002678
• Beilstein号: 506167
• 默克索引号: 141400
• PubChem SID: 24891843; 24845797; 24867872; 160965408; 46504474; 24855703
• PubChem CID: 6227
• CHEMBL: 60851
• Chemspider ID: 10301338
• 维基百科标题: Bromoacetic_acid

理论计算性质

JChem

• Acid pKa: 2.638998
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.27769
• LogD (pH = 7.4): -3.0052185
• Log P: 0.49949336
• 摩尔折射率: 20.3804 cm^3
• 极化性: 8.17083 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.53
• LOG S: -0.11
• 溶解度: 1.07e+02 g/l

分子性质

理化性质

• 溶解度: 1750 mg/mL at 25 oC [BOWDEN,DJ et al. (1998A)]; chloroform: soluble10%, clear, colorless; polar organic solvents; Soluble in water, alcohol
• 外观: White to light yellow crystalline solid
• 熔点: 44-49 °C; 44-49°C; 46-49 °C; 47-49 °C(lit.); 47-49°C; 49 - 51 °C; 49-51°C
• 沸点: 206 - 208 °C; 207-209°C; 208 °C(lit.); 208°C
• 闪点: >110°C; >110°C(230°F); 110 °C; 113 °C; 235.4 °F
• 密度: 1.93 g/ml; 1.930; 1.934 g/mL
• 折射率: 1.4804 (50 °C, D)
• 疏水性(logP): 0.41 [HANSCH,C ET AL. (1995)]
• pKa: 2.86

安全信息

• 保存条件: 2-8°C, Desiccate, Store Under Nitrogen
• 保存注意事项: Light Sensitive & Hygroscopic; Toxic/Corrosive
• RTECS编号: AF5950000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 1938; 3425; UN3425
• 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; II
• 澳大利亚Hazchem: 2X
• 危险公开号: 23/24/25-35-43-50; R:23/24/25-35-50; R23/24/25, R36
• 安全公开号: 26-36/37/39-45-61; S:26-45-61-36/37/39; S36/37/39, S45
• 欧盟危险货物分类: C10
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 156
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06; GHS09
• GHS警示词: Danger
• 主要危害: Toxic (T), Corrosive (C)
• NFPA704:
  

  1

  3

  0
• GHS危险声明: H301-H311-H314-H317-H331-H400; H301-H311-H331-H317-H314-H400
• GHS警示性声明: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P273-P280-P301 + P310-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 3425 8/PG 2

药理学性质

• 相关基因信息: human ... PTPN6(5777)

产品相关信息

• 纯度: ≥98.0% (T); ≥99%; ≥99.0%; ≥99.0% (GC); 97%; 98%; 98+%
• 级别: analytical standard; analytical standard, for environmental analysis; purum; reagent grade; ReagentPlus®
• 包装: ampule of 100 mg
• 杂质: ≤1% dibromoacetic acid (1H-NMR); ≤2% dibromoacetic acid (1H-NMR)
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: BrCH2COOH

详细说明

MP Biomedicals - 02193823

Purity: 98%

MP Biomedicals - 05215331

MP Biomedicals Rare Chemical collection

DrugBank - DB02198

Drug information: experimental

Sigma Aldrich - B56307

包装
100, 500 g in glass bottle
2 kg in glass bottle

Sigma Aldrich - 259357

包装
25, 100 g in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 17000

法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 06079

Application
使用气相色谱根据 DIN 38407-25 法测定水中卤乙酸的标准品

参考文献

• Reaction with a dialkyl phosphite followed by an aldehyde has been used in a convenient one-pot synthesis of acrylic acids: J. Org. Chem., 46, 2514 (1981). For examples with reaction schemes, see Chloroacetic acid, A11482 and 2-Bromopropionic acid, A17569.