3-cyano-4-fluorobenzoic acid

• ChemBase ID: 98804
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: N#Cc1c(ccc(c1)C(=O)O)F
• Canonical SMILES: N#Cc1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C8H4FNO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,(H,11,12)
• InChIKey: JMHGATOBRPWPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4-fluorobenzoic acid
• IUPAC Traditional name: 3-cyano-4-fluorobenzoic acid
• Synonyms: 5-Carboxy-2-fluorobenzonitrile; 3-Cyano-4-fluorobenzoic acid

Database IDs

• CAS Number: 171050-06-9
• MDL Number: MFCD03094339
• PubChem SID: 162085169
• PubChem CID: 2773932

CALCULATED PROPERTIES

• Acid pKa: 4.044645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16295813
• LogD (pH = 7.4): -1.5032785
• Log P: 1.6296269
• Molar Refractivity: 39.2522 cm^3
• Polarizability: 14.278839 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-188°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold