2-fluoro-5-methoxybenzoic acid

• ChemBase ID: 100064
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: OC(=O)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C8H7FO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: REDSLTKMNCCQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-methoxybenzoic acid
• IUPAC Traditional name: 2-fluoro-5-methoxybenzoic acid
• Synonyms: 3-Carboxy-4-fluoroanisole; 6-Fluoro-m-anisic acid; 2-Fluoro-5-methoxybenzoic acid

Database IDs

• CAS Number: 367-83-9
• MDL Number: MFCD00272566
• PubChem SID: 162086331
• PubChem CID: 2774543

CALCULATED PROPERTIES

• Acid pKa: 3.0492258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8016507
• LogD (pH = 7.4): -1.8525895
• Log P: 1.6158594
• Molar Refractivity: 39.9938 cm^3
• Polarizability: 14.972641 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-150°C

Safety Information

• Storage Warning: Irritant