4-methoxy-2-methylbenzoic acid

• ChemBase ID: 52481
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(c1c(cc(cc1)OC)C)O
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: MSVRGYOYISBGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-methylbenzoic acid
• IUPAC Traditional name: 4-methoxy-2-methylbenzoic acid
• Synonyms: 4-Methoxy-2-methylbenzoic acid; 4-Methoxy-2-methylbenzoic acid; 4-甲氧基-2-甲基苯甲酸

Database IDs

• CAS Number: 6245-57-4
• MDL Number: MFCD00020291
• PubChem SID: 24874464; 162057244
• PubChem CID: 597216

CALCULATED PROPERTIES

• Acid pKa: 4.2478404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7130613
• LogD (pH = 7.4): -1.0137628
• Log P: 1.9865788
• Molar Refractivity: 44.8186 cm^3
• Polarizability: 16.952703 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C; 177-181 °C(lit.); 177-181°C; 177-181°C
• Hydrophobicity(logP): 2.223

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3OC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - 525049

Packaging
5, 25 g in glass bottle