prop-2-enoic acid

• ChemBase编号: 2308
• 分子式: C3H4O2
• 平均质量: 72.06266
• 单一同位素质量: 72.02112937
• SMILES: OC(=O)C=C
• Canonical SMILES: OC(=O)C=C
• InChI: InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
• InChIKey: NIXOWILDQLNWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-enoic acid
• IUPAC传统名: acrylic acid
• 别名: 丙烯酸, 低含水量; 丙烯酸; Acrylic acid, low water content; Acrylic acid; acroleic acid; ethylenecarboxylic acid; propene acid; propenoic acid; vinylformic acid; Acrylic Acid; 2-Propenoic Acid; NSC 4765; Acrylic Acid (stabilized with MEHQ)

登记号

• CAS号: 79-10-7
• EC号: 201-177-9; 273-079-4
• MDL号: MFCD00004367
• Beilstein号: 635743
• 默克索引号: 14130
• PubChem SID: 24848810; 160965760; 46508370; 24845189
• PubChem CID: 6581
• CHEBI ID: 18308
• CHEMBL: 1213529
• Chemspider ID: 6333
• DrugBank ID: DB02579
• KEGG ID: D03397
• 美国药典/FDA物质标识码: J94PBK7X8S
• 维基百科标题: Acrylic_acid

理论计算性质

JChem

• Acid pKa: 4.7158084
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.31655344
• LogD (pH = 7.4): -2.0941725
• Log P: 0.5329473
• 摩尔折射率: 17.2914 cm^3
• 极化性: 6.5794563 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: 0.46
• LOG S: 0.23
• 溶解度: 1.23e+02 g/l

分子性质

理化性质

• 溶解度: 1000 mg/mL [RIDDICK,JA et al. (1986)]; Miscible in water; Miscible with water, alcohols, ether
• 外观: clear, colorless liquid; Liquid
• 熔点: 13 °C(lit.); 13-14°C; 14°C; ca 13°C
• 沸点: 138-139°C; 139 °C(lit.); 141°C
• 闪点: 114.8 °F; 46 °C; 54°C(130°F); 68°C (154.4°F)
• 自燃点: 744 °F
• 密度: 1.046 g/ml; 1.050 g/mL at 20 °C; 1.051; 1.051 g/mL; 1.051 g/mL at 25 °C(lit.)
• 折射率: 1.4202; n20/D 1.421
• 蒸汽压: 4 mmHg ( 20 °C)
• 蒸汽密度: 2.5 (vs air)
• 疏水性(logP): 0.35 [HANSCH,C ET AL. (1995)]
• pKa: 4.35
• 粘度: 1.3 cP at 20°C (68°F)

安全信息

• RTECS编号: AS4375000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 环境危害性(Nature polluting) (N); X
• 联合国危险货物编号: 2218; UN2218
• 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): 2; II
• 危险公开号: 10-20/21/22-35-50; R:10-21/22-35-50; R10 R20/21/22 R35 R50
• 安全公开号: 26-36/37/39-45-61; S:26-45-61-36/37/39; S26 S36/37/39 S45 S61
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS07; GHS09
• GHS警示词: Danger
• 主要危害: Corrosive (C),; Dangerous for the; environment (N)
• 爆炸极限: 13.7 %
• GHS危险声明: H226-H302 + H312 + H332-H314-H335-H400; H314-H226-H400-H302-H312-H332
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P273-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 2218 8/PG 2

产品相关信息

• 纯度: ≥97.0%; ≥99.0% (GC); 99%; 99%, stab. with ca 200ppm 4-methoxyphenol; 99.5%, stab. with ca 200ppm 4-methoxyphenol
• 级别: anhydrous; purum; SAJ first grade
• 杂质: ≤0.2% water
• 其他组分: ~0.02% hydroquinone monomethyl ether as stabilizer; 180-200 ppm MEHQ as inhibitor; 190-210 ppm MEHQ as stabilizer
• 线性分子式: CH2=CHCOOH

详细说明

DrugBank - DB02579

Drug information: experimental

Sigma Aldrich - 147230

Frequently Asked Questions
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包装
18, 204 kg in comp drum
5, 100, 500 g in glass bottle
3 kg in glass bottle

Toronto Research Chemicals - A191350

An antibacterial agent.

参考文献

• Kind, T., et al.: Anal. Biochem., 363, 185 (2007)
• Spratlin, J., et al.: Clin. Cancer Res., 15, 431 (2007)