methyl 2-fluoro-4-hydroxybenzoate

• ChemBase ID: 69390
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: C(=O)(c1c(cc(cc1)O)F)OC
• Canonical SMILES: COC(=O)c1ccc(cc1F)O
• InChI: InChI=1S/C8H7FO3/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4,10H,1H3
• InChIKey: WYSPMXSNCAFCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-4-hydroxybenzoate
• IUPAC Traditional name: methyl 2-fluoro-4-hydroxybenzoate
• Synonyms: Methyl 2-fluoro-4-hydroxybenzoate

Database IDs

• CAS Number: 197507-22-5
• MDL Number: MFCD09038282
• PubChem SID: 162035116
• PubChem CID: 22463192

CALCULATED PROPERTIES

• Molar Refractivity: 40.2806 cm^3
• Polarizability: 15.13825 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.689289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8130805
• LogD (pH = 7.4): 1.6374669
• Log P: 1.8158594

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%