5-methoxy-2-methylbenzoic acid

• ChemBase ID: 69107
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(c1c(ccc(c1)OC)C)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C9H10O3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: OJDIEULKBFEZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-methylbenzoic acid
• IUPAC Traditional name: 5-methoxy-2-methylbenzoic acid
• Synonyms: 5-Methoxy-2-methylbenzoic acid

Database IDs

• CAS Number: 3168-59-0
• MDL Number: MFCD01846081
• PubChem SID: 162034836
• PubChem CID: 263218

CALCULATED PROPERTIES

• Acid pKa: 3.70407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19170427
• LogD (pH = 7.4): -1.3172501
• Log P: 1.9865788
• Molar Refractivity: 44.8186 cm^3
• Polarizability: 16.952545 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%