2-fluoro-4-formylbenzoic acid

• ChemBase ID: 98963
• Molecular Formular: C8H5FO3
• Molecular Mass: 168.1219032
• Monoisotopic Mass: 168.02227224
• SMILES: O=C(c1c(cc(cc1)C=O)F)O
• Canonical SMILES: O=Cc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C8H5FO3/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-4H,(H,11,12)
• InChIKey: MBTIUAFUJPATDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-formylbenzoic acid
• IUPAC Traditional name: 2-fluoro-4-formylbenzoic acid
• Synonyms: 4-Carboxy-3-fluorobenzaldehyde; 2-Fluoro-4-formylbenzoic acid 97%

Database IDs

• MDL Number: MFCD12026481
• PubChem SID: 162085279
• PubChem CID: 18441958

CALCULATED PROPERTIES

• Acid pKa: 3.03469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94482565
• LogD (pH = 7.4): -1.9842936
• Log P: 1.486033
• Molar Refractivity: 40.1146 cm^3
• Polarizability: 14.373448 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant