2-phenylpropanoic acid

• ChemBase编号: 70302
• 分子式: C9H10O2
• 平均质量: 150.1745
• 单一同位素质量: 150.06807956
• SMILES: C(=O)(C(C)c1ccccc1)O
• Canonical SMILES: CC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
• InChIKey: YPGCWEMNNLXISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenylpropanoic acid
• IUPAC传统名: 2-phenylpropionic acid
• 别名: (R)-(-)-2-苯基丙酸; (±)-2-苯基丙酸; (±)-氢化阿托酸; 2-苯基丙酸; (±)-2-苯基丙酸; 2-Phenylpropionic acid; (R)-(-)-alpha-Methylphenylacetic acid; (R)-(-)-2-Phenylpropionic acid; (+/-)-2-Phenylpropionic acid; (+/-)-2-Phenylpropanoic acid; (±)-Hydratropic acid; (±)-2-Phenylpropionic acid; 2-Phenylpropionic acid; (R)-(-)-2-PHENYLPROPIONIC ACID; HYDRATROPIC ACID; Hydratropic acid; (+/-)-alpha-Methylphenylacetic acid; (±)-2-Phenylpropionic acid

登记号

• CAS号: 492-37-5; 7782-26-5
• EC号: 207-752-0
• MDL号: MFCD00063140; MFCD00002650
• Beilstein号: 2207688; 1863558
• PubChem SID: 24898400; 162036025
• PubChem CID: 10296

理论计算性质

• Acid pKa: 4.58787
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1927402
• LogD (pH = 7.4): -0.5826448
• Log P: 2.1539805
• 摩尔折射率: 41.9401 cm^3
• 极化性: 16.357811 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 32-34°C; -5°C
• 沸点: 260-262 °C(lit.); 264-266°C
• 闪点: 110 °C; 148°C(298°F); 230 °F
• 密度: 1.1 g/mL at 25 °C(lit.); 1.10 g/ml; 1.100
• 折射率: 1.5230; n20/D 1.522(lit.)
• 比旋光度: -73 (c=1.6 in chloroform)

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Corrosive; IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 36/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

药理学性质

• 相关基因信息: human ... IL8RA(3577)

产品相关信息

• 纯度: 95+%; 97%; 98%
• 线性分子式: CH3CH(C6H5)CO2H

详细说明

MP Biomedicals - 02156199

1 ml = approx. 1.10 g

MP Biomedicals - 05215600

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P31701

包装
5, 10 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P31701.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

• Reagent for chiral derivatization of alcohols and amines for NMR.