3-methoxy-4-methylbenzoic acid

• ChemBase ID: 35093
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(c1cc(c(cc1)C)OC)O
• Canonical SMILES: COc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)
• InChIKey: CEAVPXDEPGAVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-methylbenzoic acid
• IUPAC Traditional name: 3-methoxy-4-methylbenzoic acid
• Synonyms: 3-Methoxy-4-methylbenzoic acid; 4-Carboxy-2-methoxytoluene; 5-Carboxy-2-methylanisole; 4-Methyl-m-anisic acid; 3-Methoxy-p-toluic acid; 3-Methoxy-4-methylbenzoic acid; 3-甲氧基对甲苯酸; 4-甲基间茴香酸; 3-甲氧基-4-甲基苯甲酸

Database IDs

• CAS Number: 7151-68-0
• EC Number: 230-486-1
• MDL Number: MFCD00002566
• Beilstein Number: 1938389
• PubChem SID: 160998400; 24896657
• PubChem CID: 81579

CALCULATED PROPERTIES

• Acid pKa: 4.057722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53243047
• LogD (pH = 7.4): -1.138453
• Log P: 1.9865788
• Molar Refractivity: 44.8186 cm^3
• Polarizability: 16.952934 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C; 152-154 °C(lit.); 152-154°C; 158-160°C
• Hydrophobicity(logP): 2.523

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: CH3OC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - M15052

Packaging
1, 5 g in glass bottle