4-methoxy-3-methylbenzoic acid

• ChemBase ID: 6693
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1c(c(cc(c1)C(=O)O)C)OC
• Canonical SMILES: COc1ccc(cc1C)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3,(H,10,11)
• InChIKey: DNMUMZLKDOZMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-methylbenzoic acid
• IUPAC Traditional name: 4-methoxy-3-methylbenzoic acid
• Synonyms: 4-Methoxy-3-methylbenzoic acid

Database IDs

• CAS Number: 6880/4/2; 6880-04-2
• MDL Number: MFCD00270114
• PubChem SID: 160970000
• PubChem CID: 2759583

CALCULATED PROPERTIES

• Acid pKa: 4.3700967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8273389
• LogD (pH = 7.4): -0.9242939
• Log P: 1.9865788
• Molar Refractivity: 44.8186 cm^3
• Polarizability: 16.95242 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198°C

Safety Information

• TSCA Listed: false

Product Information

• Purity: 95+%; 98%