3-methoxy-5-methylbenzoic acid

• ChemBase ID: 69289
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(c1cc(cc(c1)C)OC)O
• Canonical SMILES: COc1cc(C)cc(c1)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-6-3-7(9(10)11)5-8(4-6)12-2/h3-5H,1-2H3,(H,10,11)
• InChIKey: ALUKWQVSCATDLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-methylbenzoic acid
• IUPAC Traditional name: 3-methoxy-5-methylbenzoic acid
• Synonyms: 3-Methoxy-5-methylbenzoic acid

Database IDs

• CAS Number: 62089-34-3
• MDL Number: MFCD12405314
• PubChem SID: 162035016
• PubChem CID: 300711

CALCULATED PROPERTIES

• Acid pKa: 3.8415508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32450324
• LogD (pH = 7.4): -1.2562279
• Log P: 1.9865788
• Molar Refractivity: 44.8186 cm^3
• Polarizability: 16.95214 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+%