sodium 2-oxo-3-phenylpropanoate

• ChemBase ID: 130585
• Molecular Formular: C9H7NaO3
• Molecular Mass: 186.13985
• Monoisotopic Mass: 186.02928837
• SMILES: c1ccc(cc1)CC(=O)C(=O)[O-].[Na+]
• Canonical SMILES: O=C(C(=O)[O-])Cc1ccccc1.[Na+]
• InChI: InChI=1S/C9H8O3.Na/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12);/q;+1/p-1
• InChIKey: MQGYVGKMCRDEAF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxo-3-phenylpropanoate
• IUPAC Traditional name: sodium β-phenylpyruvate
• Synonyms: Sodium phenylpyruvate; 2-Oxo-3-phenylpropanoic acid; Phenylpyruvic acid sodium salt; 2-氧代-3-苯基丙酸; 苯丙酮酸 钠盐; 苯丙酮酸钠

Database IDs

• CAS Number: 114-76-1
• EC Number: 204-053-2
• MDL Number: MFCD00002590
• Beilstein Number: 4770978
• PubChem SID: 162224863; 24898897
• PubChem CID: 23667645

CALCULATED PROPERTIES

• Acid pKa: 3.3328593
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25144005
• LogD (pH = 7.4): -1.5187234
• Log P: 1.9002137
• Molar Refractivity: 53.5487 cm^3
• Polarizability: 16.343424 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to off-white powder
• Melting Point: >300 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Grade: technical grade
• Linear Formula: C6H5CH2COCOONa

DETAILS

Sigma Aldrich - P8001

包装
5, 25 g in poly bottle