3-methoxy-2-methylbenzoic acid

• ChemBase ID: 67679
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(c1c(c(ccc1)OC)C)O
• Canonical SMILES: COc1cccc(c1C)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-6-7(9(10)11)4-3-5-8(6)12-2/h3-5H,1-2H3,(H,10,11)
• InChIKey: JPCISVSOTKMFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-methylbenzoic acid
• IUPAC Traditional name: 3-methoxy-2-methylbenzoic acid
• Synonyms: 3-Methoxy-2-methylbenzoic acid; 3-Methoxy-o-toluic acid; 2-Methyl-m-anisic acid; 3-Methoxy-2-methylbenzoic acid; 3-甲氧基-2-甲基苯甲酸

Database IDs

• CAS Number: 55289-06-0
• MDL Number: MFCD02094039
• Beilstein Number: 510395
• PubChem SID: 162033414
• PubChem CID: 7021483

CALCULATED PROPERTIES

• Acid pKa: 3.7500172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23609743
• LogD (pH = 7.4): -1.2980466
• Log P: 1.9865788
• Molar Refractivity: 44.8186 cm^3
• Polarizability: 16.953932 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%