methyl 2-hydroxy-4-methylbenzoate

• ChemBase ID: 88442
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O(C(=O)c1c(cc(cc1)C)O)C
• Canonical SMILES: COC(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C9H10O3/c1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5,10H,1-2H3
• InChIKey: UITFCFWKYAOJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-4-methylbenzoate
• IUPAC Traditional name: methyl 2-hydroxy-4-methylbenzoate
• Synonyms: Methyl 4-methylsalicylate; Methyl m-cresotate; Methyl 2-hydroxy-4-methylbenzoate

Database IDs

• CAS Number: 4670-56-8
• MDL Number: MFCD00020130
• PubChem SID: 162075398
• PubChem CID: 78400

CALCULATED PROPERTIES

• Acid pKa: 9.826553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8365586
• LogD (pH = 7.4): 2.8349679
• Log P: 2.8365788
• Molar Refractivity: 45.1054 cm^3
• Polarizability: 17.130913 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28°C
• Boiling Point: 242°C
• Hydrophobicity(logP): 2.834

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%