2-(4-methoxyphenyl)benzoic acid

• ChemBase ID: 50255
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(c(c2ccc(cc2)OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H12O3/c1-17-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: IPLPMLYQQDEHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)benzoic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)benzoic acid
• Synonyms: 4'-Methoxy[1,1'-biphenyl]-2-carboxylic acid; 4'-Methoxy-biphenyl-2-carboxylic acid

Database IDs

• CAS Number: 18110-71-9
• MDL Number: MFCD03426469
• PubChem SID: 162055018
• PubChem CID: 266830

CALCULATED PROPERTIES

• Acid pKa: 3.689104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3110498
• LogD (pH = 7.4): -0.1894475
• Log P: 3.1203828
• Molar Refractivity: 64.9136 cm^3
• Polarizability: 26.128706 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%