3-[(3-methylphenyl)methoxy]benzoic acid

• ChemBase ID: 37305
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1(cc(ccc1)C(=O)O)OCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H14O3/c1-11-4-2-5-12(8-11)10-18-14-7-3-6-13(9-14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: CPFXBFCQYVWPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methylphenyl)methoxy]benzoic acid
• IUPAC Traditional name: 3-[(3-methylphenyl)methoxy]benzoic acid
• Synonyms: 3-[(3-Methylbenzyl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD08444968
• PubChem SID: 161000612
• PubChem CID: 16227915

CALCULATED PROPERTIES

• Acid pKa: 3.8373044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0448773
• LogD (pH = 7.4): 0.4661992
• Log P: 3.711052
• Molar Refractivity: 69.4312 cm^3
• Polarizability: 26.52043 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 4.29

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%