2-oxo-2-phenylacetic acid

• ChemBase编号: 2027
• 分子式: C8H6O3
• 平均质量: 150.13144
• 单一同位素质量: 150.03169405
• SMILES: OC(=O)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C(=O)O
• InChI: InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
• InChIKey: FAQJJMHZNSSFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2-phenylacetic acid
• IUPAC传统名: benzoylformic acid
• 别名: 苯乙酮酸; 苯甲酰甲酸; 苯乙醛酸; 苯基乙醛酸; Benzoyl formate; Phenylglyoxalic acid; Phenylglyoxylate; Phenylglyoxylic acid; α-Oxophenylacetic acid; Benzoylformic acid; α-Oxobenzeneacetic Acid; 2-Oxo-2-phenylacetic Acid; 2-Oxo-2-phenylethanoic Acid; α-Ketophenylacetic Acid; NSC 28293; Benzoylformic Acid; Phenylglyoxylic acid; Triphenylsulfonium triflate

登记号

• CAS号: 611-73-4; 66003-78-9
• EC号: 210-278-7
• MDL号: MFCD00002575
• Beilstein号: 606718
• PubChem SID: 160965482; 24891579; 46505242; 24887333
• PubChem CID: 11915; 24874589
• 维基百科标题: Triphenylsulfonium_triflate; Phenylglyoxylic_acid

理论计算性质

JChem

• Acid pKa: 2.6860857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2478681
• LogD (pH = 7.4): -2.0114946
• Log P: 1.4904875
• 摩尔折射率: 38.2557 cm^3
• 极化性: 14.601039 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.16
• LOG S: -1.79
• 溶解度: 2.42e+00 g/l

分子性质

理化性质

• 溶解度: 920 mg/mL at 0 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; DMSO; Methanol; methanol: soluble0.1 g/mL, clear
• 外观: colourless solid; Off-White to Pale Yellow Solid; pale yellow to pink
• 熔点: 61-63°C; 62-65 °C; 62-65 °C(lit.); 62-67°C; 64–66 °C
• 沸点: 147-151°C/12mm; 84 °C/0.1 mmHg
• 密度: 1.38

安全信息

• 保存条件: Refrigerator
• RTECS编号: DA1480000
• 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; R:36/37/38
• 安全公开号: 26-28.1-36; 26-28-36; 26-37; S:20-25-26-37/39
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (T); 97%; 98%
• 级别: purum
• 线性分子式: C6H5COCOOH

详细说明

MP Biomedicals - 05209653

MP Biomedicals Rare Chemical collection

DrugBank - DB02279

Drug information: experimental

Sigma Aldrich - B13055

包装
25, 100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 78610

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 78610.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.