sodium 4-(methoxycarbonyl)benzen-1-olate

• ChemBase ID: 158326
• Molecular Formular: C8H7NaO3
• Molecular Mass: 174.12915
• Monoisotopic Mass: 174.02928837
• SMILES: COC(=O)c1ccc(cc1)[O-].[Na+]
• Canonical SMILES: COC(=O)c1ccc(cc1)[O-].[Na+]
• InChI: InChI=1S/C8H8O3.Na/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,9H,1H3;/q;+1/p-1
• InChIKey: PESXGULMKCKJCC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(methoxycarbonyl)benzen-1-olate
• IUPAC Traditional name: sodium 4-(methoxycarbonyl)benzenolate
• Synonyms: Sodium 4-(methoxycarbonyl)phenolate; Methylis parahydroxybenzoas natricum; Sodium methyl 4-hydroxybenzoate; Methyl 4-hydroxybenzoate sodium salt; 4-羟基苯甲酸甲酯钠; 尼泊金甲酯钠; 4-羟基苯甲酸甲酯 钠盐

Database IDs

• CAS Number: 5026-62-0
• EC Number: 225-714-1
• MDL Number: MFCD00016470
• Beilstein Number: 4165000
• PubChem SID: 162252462; 24888329
• PubChem CID: 23663626

CALCULATED PROPERTIES

• Acid pKa: 8.503116
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6727294
• LogD (pH = 7.4): 1.6404235
• Log P: 1.6731575
• Molar Refractivity: 50.6145 cm^3
• Polarizability: 15.106537 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DH2455000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• Safety Statements: 22-24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%
• Grade: Ph Eur
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Empirical Formula (Hill Notation): C8H7NaO3