3-[3-(hydroxymethyl)phenyl]benzoic acid

• ChemBase ID: 297838
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1cc(cc(c1)c1cccc(c1)C(=O)O)CO
• Canonical SMILES: OCc1cccc(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H12O3/c15-9-10-3-1-4-11(7-10)12-5-2-6-13(8-12)14(16)17/h1-8,15H,9H2,(H,16,17)
• InChIKey: SWVDMIKPVOEKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)phenyl]benzoic acid
• IUPAC Traditional name: 3-[3-(hydroxymethyl)phenyl]benzoic acid
• Synonyms: 3-(3-Methoxyphenyl)benzoic acid; 3'-Methoxybiphenyl-3-carboxylic acid; 3'-甲氧基联苯-3-羧酸

Database IDs

• CAS Number: 168618-45-9
• MDL Number: MFCD03424598
• PubChem SID: 180683369
• PubChem CID: 20100115

CALCULATED PROPERTIES

• Acid pKa: 3.9985163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9997981
• LogD (pH = 7.4): -0.64921606
• Log P: 2.5107043
• Molar Refractivity: 65.2663 cm^3
• Polarizability: 26.061747 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%