2-chloropropanoic acid

• ChemBase编号: 110402
• 分子式: C3H5ClO2
• 平均质量: 108.5236
• 单一同位素质量: 107.99780708
• SMILES: CC(Cl)C(=O)O
• Canonical SMILES: CC(C(=O)O)Cl
• InChI: InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)
• InChIKey: GAWAYYRQGQZKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloropropanoic acid
• IUPAC传统名: 2-chloropropionic acid
• 别名: (±)-2-氯丙酸; 2-氯丙酸; (+/-)-2-氯丙酸; (±)-2-氯丙酸; (±)-2-Chloropropionic acid; 2-Chloropropionic acid; α-chloropropanoic acid; α-chloropropionic acid; 2-Chloropropionic acid; 2-Chloropropanoic acid; β-CHLOROPROPIONIC ACID; (±)-2-Chloropropionic acid

登记号

• CAS号: 598-78-7
• EC号: 209-952-3
• MDL号: MFCD00004224
• Beilstein号: 1720259
• PubChem SID: 162096471; 24855822; 24846904
• PubChem CID: 11734
• Chemspider ID: 11241
• 维基百科标题: 2-Chloropropionic_acid

理论计算性质

• Acid pKa: 3.4175816
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1879898
• LogD (pH = 7.4): -2.515642
• Log P: 0.8827623
• 摩尔折射率: 21.8908 cm^3
• 极化性: 8.7767315 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

• 溶解度: Miscible in water
• 外观: Colorless liquid
• 熔点: -13°C; -13°C
• 沸点: 170-190 °C(lit.); 78°C (at 10 mmHg); 78-80°C/11mm
• 闪点: 101 °C; 101°C(213°F); 102 °C; 215.6 °F
• 密度: 1.18 g/mL; 1.182 g/mL at 25 °C(lit.); 1.262
• 折射率: 1.4350; n20/D 1.4345(lit.); n20/D 1.436
• 蒸汽压: 4 mmHg ( 20 °C)

安全信息

• RTECS编号: UE8575000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 2511; UN2511
• 德国WGK号: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 22-35; R22 R26 R27 R28 R35
• 安全公开号: 23-26-28-36-45; S1 S2 S23 S26 S28 S36 S45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• 主要危害: Very toxic, corrosive
• GHS危险声明: H302-H314; H314-H302
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-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 2511 8/PG 3

产品相关信息

• 纯度: ~90% (GC); 92%; 94%; 95+%
• 级别: technical
• 杂质: 4-6% 2,2-dichloropropionic acid
• 线性分子式: CH3CHClCOOH

详细说明

MP Biomedicals - 05214859

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 109274

Other Notes
含有 2,2-二氯丙酸
包装
100, 500 g in glass bottle

参考文献

• Condensation of the dilithio-derivative with carbonyl compounds gives ɑ?-epoxycarboxylic acids (glycidic acids) which afford methyl ketones on decarboxylation, avoiding possible ester hydrolysis in the classical Darzens glycidic ester condensation (see Ethyl chloroacetate, A15554): J. Org. Chem., 47, 1205 (1982). An analogous reaction of the dianion with ɑ?-unsaturated esters gives, stereoselectively, cyclopropane cis-dicarboxylic acids: Synthesis, 284 (1982):