3-hydroxy-5-methylbenzoic acid

• ChemBase ID: 278462
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1(C(=O)O)cc(cc(c1)C)O
• Canonical SMILES: Cc1cc(O)cc(c1)C(=O)O
• InChI: InChI=1S/C8H8O3/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,9H,1H3,(H,10,11)
• InChIKey: CFXOUQXGRQXUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-methylbenzoic acid
• IUPAC Traditional name: 3-hydroxy-5-methylbenzoic acid
• Synonyms: 3-hydroxy-5-methylbenzoic acid

Database IDs

• CAS Number: 585-81-9
• MDL Number: MFCD09833213
• PubChem SID: 164334372
• PubChem CID: 231756

CALCULATED PROPERTIES

• Acid pKa: 3.8466585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18351167
• LogD (pH = 7.4): -1.4019232
• Log P: 1.8406848
• Molar Refractivity: 40.3363 cm^3
• Polarizability: 15.051667 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.056

Product Information

• Purity: 95%; 95+%