2-methoxy-5-methylbenzoic acid

• ChemBase ID: 10736
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(ccc(c(c1)C(=O)O)OC)C
• Canonical SMILES: COc1ccc(cc1C(=O)O)C
• InChI: InChI=1S/C9H10O3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: QEFQGRZFYWPDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-methylbenzoic acid
• IUPAC Traditional name: 2-methoxy-5-methylbenzoic acid
• Synonyms: 2-Methoxy-5-methylbenzoic acid; 2-Methoxy-5-methylbenzoic acid; 2-甲氧基-5-甲基苯甲酸

Database IDs

• CAS Number: 25045-36-7
• MDL Number: MFCD00045849
• PubChem SID: 24882668; 160974043
• PubChem CID: 520167

CALCULATED PROPERTIES

• Acid pKa: 3.7243083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21125728
• LogD (pH = 7.4): -1.3089373
• Log P: 1.9865788
• Molar Refractivity: 44.8186 cm^3
• Polarizability: 16.953636 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72 °C(lit.); 69°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3C6H3(OCH3)CO2H

DETAILS

Sigma Aldrich - 642894

Packaging
1, 5 g in glass bottle