2-cyano-5-fluorobenzoic acid

• ChemBase ID: 98651
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: OC(=O)c1c(ccc(c1)F)C#N
• Canonical SMILES: N#Cc1ccc(cc1C(=O)O)F
• InChI: InChI=1S/C8H4FNO2/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-3H,(H,11,12)
• InChIKey: MUQWLBDSRBARGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-5-fluorobenzoic acid
• IUPAC Traditional name: 2-cyano-5-fluorobenzoic acid
• Synonyms: 2-Cyano-5-fluorobenzoic acid

Database IDs

• MDL Number: MFCD03094320
• PubChem SID: 162085037
• PubChem CID: 2778460

CALCULATED PROPERTIES

• Acid pKa: 2.5682907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2048166
• LogD (pH = 7.4): -1.8787155
• Log P: 1.6296269
• Molar Refractivity: 39.2522 cm^3
• Polarizability: 14.280472 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant