2-fluoro-3-methoxybenzoic acid

• ChemBase ID: 22478
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: c1cc(c(c(c1)C(=O)O)F)OC
• Canonical SMILES: COc1cccc(c1F)C(=O)O
• InChI: InChI=1S/C8H7FO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: AVGWCJLTQZQLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methoxybenzoic acid
• IUPAC Traditional name: 2-fluoro-3-methoxybenzoic acid
• Synonyms: 3-Carboxy-2-fluoroanisole; 2-Fluoro-3-methoxybenzoic acid 98%; 2-Fluoro-3-methoxybenzoic acid

Database IDs

• CAS Number: 137654-20-7
• MDL Number: MFCD02179621
• PubChem SID: 160985785
• PubChem CID: 3390679

CALCULATED PROPERTIES

• Acid pKa: 3.0767422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.77629244
• LogD (pH = 7.4): -1.848882
• Log P: 1.6158594
• Molar Refractivity: 39.9938 cm^3
• Polarizability: 14.973084 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 oC; 149 - 151°C; 159-161°C
• Hydrophobicity(logP): 1.646

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%