2-bromopropanoic acid

• ChemBase编号: 149180
• 分子式: C3H5BrO2
• 平均质量: 152.9746
• 单一同位素质量: 151.9472914
• SMILES: CC(C(=O)O)Br
• Canonical SMILES: CC(C(=O)O)Br
• InChI: InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)
• InChIKey: MONMFXREYOKQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromopropanoic acid
• IUPAC传统名: α-bromopropionic acid
• 别名: (±)-2-溴丙酸; 2-溴丙酸; (±)-2-溴丙酸; (±)-2-Bromopropionic acid; 2-Bromopropionic acid; (±)-2-Bromopropionic acid

登记号

• CAS号: 598-72-1
• EC号: 209-947-6
• MDL号: MFCD00004211
• Beilstein号: 1720261; 605451
• PubChem SID: 24892023; 24854468; 162243348; 24867806; 24850953
• PubChem CID: 11729

理论计算性质

• Acid pKa: 2.8647847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.515819
• LogD (pH = 7.4): -2.4203494
• Log P: 1.0682576
• 摩尔折射率: 24.8743 cm^3
• 极化性: 9.901194 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

分子性质

理化性质

• 熔点: 25°C
• 沸点: 202-203°C; 203 °C(lit.)
• 闪点: 100 °C; 100°C(212°F); 212 °F
• 密度: 1.7 g/mL at 25 °C(lit.); 1.700
• 折射率: 1.4750; n20/D 1.475; n20/D 1.475(lit.)

安全信息

• RTECS编号: UA2451715
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 3261; UN3261
• 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
• 危险公开号: 22-34
• 安全公开号: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H314-H318; H302-H314
• GHS警示性声明: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: ≥98.0% (GC); ≥99%; 98%; 99%
• 级别: analytical standard; purum
• 包装: ampule of 1000 mg
• 线性分子式: CH3CHBrCOOH

详细说明

Sigma Aldrich - B78300

包装
1 kg in glass bottle
250 g in glass bottle

Sigma Aldrich - 241199

包装
50 g in glass bottle

参考文献

• For a simplified variant of the reaction, applicable to the synthesis of ɑ-unsubstituted cinnamic acids, see Chloroacetic acid, A11482.
• Reaction of ɑ-halo alkanoic acids with a dialkyl phosphite in the presence of NaH, followed by treatment of the resulting phosphonoacetate salt with an aldehyde (or cycloalkanone) provides a convenient one-pot alternative to the Knoevenagel or Horner-Wadsworth-Emmons reactions for the synthesis of a variety of substituted acrylic acids: J. Org. Chem., 46, 2514 (1981):