2-fluoro-5-formylbenzoic acid

• ChemBase ID: 54867
• Molecular Formular: C8H5FO3
• Molecular Mass: 168.1219032
• Monoisotopic Mass: 168.02227224
• SMILES: c1(C(=O)O)c(ccc(c1)C=O)F
• Canonical SMILES: O=Cc1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C8H5FO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-4H,(H,11,12)
• InChIKey: XZUFXXPSLGVLFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-formylbenzoic acid
• IUPAC Traditional name: 2-fluoro-5-formylbenzoic acid
• Synonyms: 2-Fluoro-5-formylbenzoic acid 95%; 2-Fluoro-5-formylbenzoic acid

Database IDs

• CAS Number: 550363-85-4
• MDL Number: MFCD04972875
• PubChem SID: 162059630
• PubChem CID: 18525946

CALCULATED PROPERTIES

• Acid pKa: 3.1450043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8427461
• LogD (pH = 7.4): -1.9685925
• Log P: 1.486033
• Molar Refractivity: 40.1146 cm^3
• Polarizability: 14.372375 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C; 174.5-178.5°C

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 97%