4-[(4-methylphenyl)methoxy]benzoic acid

• ChemBase ID: 37264
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C(=O)(c1ccc(OCc2ccc(cc2)C)cc1)O
• Canonical SMILES: Cc1ccc(cc1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H14O3/c1-11-2-4-12(5-3-11)10-18-14-8-6-13(7-9-14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: GQDITHZKLNZHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylphenyl)methoxy]benzoic acid
• IUPAC Traditional name: 4-[(4-methylphenyl)methoxy]benzoic acid
• Synonyms: 4-[(4-Methylbenzyl)oxy]benzenecarboxylic acid

Database IDs

• CAS Number: 56442-19-4
• MDL Number: MFCD00625986
• PubChem SID: 161000571
• PubChem CID: 2763459

CALCULATED PROPERTIES

• Acid pKa: 4.3563313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5390382
• LogD (pH = 7.4): 0.7897761
• Log P: 3.711052
• Molar Refractivity: 69.4312 cm^3
• Polarizability: 26.519842 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%