methyl 2-fluoro-5-(hydroxymethyl)benzoate

• ChemBase ID: 97657
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: O(C(=O)c1c(ccc(c1)CO)F)C
• Canonical SMILES: COC(=O)c1cc(CO)ccc1F
• InChI: InChI=1S/C9H9FO3/c1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4,11H,5H2,1H3
• InChIKey: FSVTUPRXRNTWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-5-(hydroxymethyl)benzoate
• IUPAC Traditional name: methyl 2-fluoro-5-(hydroxymethyl)benzoate
• Synonyms: 4-Fluoro-3-(methoxycarbonyl)benzyl alcohol, [4-Fluoro-3-(methoxycarbonyl)phenyl]methanol; Methyl 2-fluoro-5-(hydroxymethyl)benzoate

Database IDs

• MDL Number: MFCD19381748
• PubChem SID: 162084242
• PubChem CID: 58663035

CALCULATED PROPERTIES

• Acid pKa: 14.739185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.352075
• LogD (pH = 7.4): 1.352075
• Log P: 1.352075
• Molar Refractivity: 45.1156 cm^3
• Polarizability: 16.96239 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: >95%