prop-2-ynoic acid

• ChemBase编号: 87502
• 分子式: C3H2O2
• 平均质量: 70.04678
• 单一同位素质量: 70.0054793
• SMILES: OC(=O)C#C
• Canonical SMILES: OC(=O)C#C
• InChI: InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
• InChIKey: UORVCLMRJXCDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-ynoic acid
• IUPAC传统名: propiolic acid
• 别名: 2-丙炔酸; 乙炔羧酸; 丙炔酸; Propiolic acid; Acetylenecarboxylic acid; Prop-2-ynoic acid; Propynoic acid; Propiolic acid; Acetylene carboxylic acid; Propargylic acid; 'acetylene mono-carboxylic acid; 2-Propynoic acid; PROPIOLIC ACID

登记号

• CAS号: 471-25-0
• EC号: 207-437-8
• MDL号: MFCD00004360
• Beilstein号: 878176
• 默克索引号: 147824
• PubChem SID: 24898598; 24887911; 162074542
• PubChem CID: 10110
• CHEMBL: 1213530
• 维基百科标题: Propiolic_acid

理论计算性质

• Acid pKa: 1.9903686
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.0365708
• LogD (pH = 7.4): -3.341814
• Log P: 0.18196973
• 摩尔折射率: 15.784 cm^3
• 极化性: 5.772807 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 16-18 °C(lit.); 16-18°C°C; 18°C; 9 °C
• 沸点: 102 °C/200 mmHg(lit.); 102°C°C/200mm; 102°C/200mm; 144 °C (decomp.)
• 闪点: 136.4 °F; 58 °C; 58°C°C; 58°C(136°F)
• 密度: 1.1325 g/cm^3; 1.135 g/mL at 20 °C; 1.136; 1.138; 1.138 g/mL at 25 °C(lit.)
• 折射率: 1.4310; 1.4330; n20/D 1.431; n20/D 1.431(lit.)

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Toxic/Corrosive/Flammable/Keep Cold
• RTECS编号: UD9300000
• 欧盟危险性物质标志: 有毒(Toxic) (T); 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2810; 2920; UN2920
• 德国WGK号: 3
• 联合国危险货物等级: 6.1; 8
• 联合国危险货物包装类别(PG): 2; II; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 24/25-34; R:25
• 安全公开号: 20-23-26-27-36/37/39-45-60; 26-36/37/39-45; S:28-29-36/37/39-45
• 欧盟危险货物分类: T1
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 153
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H226-H301-H310-H314; H301-H310-H314-H318-H226
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P301 + P310-P302 + P350-P305 + P351 + P338-P310; P280-P302 + P350-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 2920 8/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95% (T); 95%; 98+%
• 级别: technical
• 杂质: ≤6.0% acetic acid
• 线性分子式: HC≡CCOOH

详细说明

MP Biomedicals - 05217156

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156397

Yellow liquid.
When coenzyme A is derivatized with this product, it becomes an inactivator of acyl-CoA dehydrogenase.

Sigma Aldrich - P51400

包装
5, 25, 100 g in glass bottle
Application
用于合成过渡金属配合物1、卤烷基丙炔酸酯2,3和卤代丙烯酸酯的试剂。4

参考文献

• Freund, K., et al., Biochem. , 24 : 5996 (1985).
• Alkylation of the dilithio-derivative leads to higher 2-alkynoic acids. Reaction with epoxides, partial reduction (Lindlar) of the triple bond and cyclization has been used in the synthesis of unsaturated lactones: Tetrahedron Lett., 2615 (1974); J. Org. Chem., 40, 1610 (1975).