methyl 3-hydroxy-4-methylbenzoate

• ChemBase ID: 58577
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(c(ccc(c1)C(=O)OC)C)O
• Canonical SMILES: COC(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C9H10O3/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5,10H,1-2H3
• InChIKey: GCSINTLJUNXLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-4-methylbenzoate
• IUPAC Traditional name: methyl 3-hydroxy-4-methylbenzoate
• Synonyms: Methyl 3-hydroxy-4-methylbenzoate

Database IDs

• CAS Number: 3356-86-3; 3556-86-3
• MDL Number: MFCD00213808
• PubChem SID: 162063340
• PubChem CID: 354091

CALCULATED PROPERTIES

• Acid pKa: 9.533084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.186539
• LogD (pH = 7.4): 2.1834137
• Log P: 2.1865788
• Molar Refractivity: 45.1054 cm^3
• Polarizability: 17.129557 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.434

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%