2-hydroxy-6-methylbenzoic acid

• ChemBase ID: 68841
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C(=O)(c1c(cccc1C)O)O
• Canonical SMILES: OC(=O)c1c(C)cccc1O
• InChI: InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
• InChIKey: HCJMNOSIAGSZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methylbenzoic acid
• IUPAC Traditional name: methylsalicylic acid; 6-methylsalicylic acid
• Synonyms: 6-Methylsalicylic acid; 2-Carboxy-3-hydroxytoluene; 2-Carboxy-3-methylphenol; 2-Hydroxy-6-methylbenzoic acid

Database IDs

• CAS Number: 567-61-3
• MDL Number: MFCD01194284
• PubChem SID: 162034571
• PubChem CID: 11279

CALCULATED PROPERTIES

• Acid pKa: 2.6845994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24867827
• LogD (pH = 7.4): -1.0113709
• Log P: 2.4906847
• Molar Refractivity: 40.3363 cm^3
• Polarizability: 15.054753 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-171°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%