methyl 3-fluoro-5-hydroxy-4-methylbenzoate

• ChemBase ID: 245317
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: c1(c(cc(C(=O)OC)cc1O)F)C
• Canonical SMILES: COC(=O)c1cc(O)c(c(c1)F)C
• InChI: InChI=1S/C9H9FO3/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4,11H,1-2H3
• InChIKey: XGUDTZGRCCTTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoro-5-hydroxy-4-methylbenzoate
• IUPAC Traditional name: methyl 3-fluoro-5-hydroxy-4-methylbenzoate
• Synonyms: methyl 3-fluoro-5-hydroxy-4-methylbenzoate

Database IDs

• CAS Number: 1215031-99-4
• MDL Number: MFCD11042808
• PubChem SID: 164301227
• PubChem CID: 55265589

CALCULATED PROPERTIES

• Acid pKa: 8.675378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3289928
• LogD (pH = 7.4): 2.3069925
• Log P: 2.3292809
• Molar Refractivity: 45.3218 cm^3
• Polarizability: 16.884079 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.68

Product Information

• Purity: 95%; 95+%