4-fluoro-3-formylbenzoic acid

• ChemBase ID: 101787
• Molecular Formular: C8H5FO3
• Molecular Mass: 168.1219032
• Monoisotopic Mass: 168.02227224
• SMILES: c1(cc(C(=O)O)ccc1F)C=O
• Canonical SMILES: O=Cc1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C8H5FO3/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-4H,(H,11,12)
• InChIKey: SKPWEADPCJMLID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-formylbenzoic acid
• IUPAC Traditional name: 4-fluoro-3-formylbenzoic acid
• Synonyms: 4-Fluoro-3-formyl-benzoic acid; 4-Fluoro-3-formylbenzoic acid

Database IDs

• CAS Number: 845885-90-7
• MDL Number: MFCD06411555
• PubChem SID: 162088076
• PubChem CID: 2794818

CALCULATED PROPERTIES

• Acid pKa: 4.081927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05503151
• LogD (pH = 7.4): -1.6241789
• Log P: 1.486033
• Molar Refractivity: 40.1146 cm^3
• Polarizability: 14.37245 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%