sodium 2-[hydroxy(phenyl)methyl]benzoate

• ChemBase ID: 277241
• Molecular Formular: C14H11NaO3
• Molecular Mass: 250.22511
• Monoisotopic Mass: 250.06058849
• SMILES: c1(c(C(=O)[O-])cccc1)C(c1ccccc1)O.[Na+]
• Canonical SMILES: OC(c1ccccc1C(=O)[O-])c1ccccc1.[Na+]
• InChI: InChI=1S/C14H12O3.Na/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;/h1-9,13,15H,(H,16,17);/q;+1/p-1
• InChIKey: ZBHOEESRYFQVOK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[hydroxy(phenyl)methyl]benzoate
• IUPAC Traditional name: sodium 2-[hydroxy(phenyl)methyl]benzoate
• Synonyms: sodium 2-[hydroxy(phenyl)methyl]benzoate

Database IDs

• MDL Number: MFCD19686390
• PubChem SID: 164333151
• PubChem CID: 54594579

CALCULATED PROPERTIES

• Acid pKa: 3.6607735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8110221
• LogD (pH = 7.4): -0.6731346
• Log P: 2.6477191
• Molar Refractivity: 75.25 cm^3
• Polarizability: 24.609007 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): -1.805

Product Information

• Purity: 95%