2-methoxy-3-methylbenzoic acid

• ChemBase ID: 19289
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(c(c(ccc1)C)OC)C(=O)O
• Canonical SMILES: COc1c(C)cccc1C(=O)O
• InChI: InChI=1S/C9H10O3/c1-6-4-3-5-7(9(10)11)8(6)12-2/h3-5H,1-2H3,(H,10,11)
• InChIKey: KISMEIDIHLMTCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-methylbenzoic acid
• IUPAC Traditional name: 2-methoxy-3-methylbenzoic acid
• Synonyms: 2-Methoxy-3-methyl-benzoic acid; 2-methoxy-3-methylbenzoic acid

Database IDs

• CAS Number: 26507-91-5
• MDL Number: MFCD00016522
• PubChem SID: 160982596
• PubChem CID: 952396

CALCULATED PROPERTIES

• Acid pKa: 3.7332509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2198977
• LogD (pH = 7.4): -1.3051912
• Log P: 1.9865788
• Molar Refractivity: 44.8186 cm^3
• Polarizability: 16.955072 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