3-cyano-2-fluorobenzoic acid

• ChemBase ID: 294851
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: OC(=O)c1c(F)c(ccc1)C#N
• Canonical SMILES: N#Cc1cccc(c1F)C(=O)O
• InChI: InChI=1S/C8H4FNO2/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-3H,(H,11,12)
• InChIKey: MTYFJFMXUMMQDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-2-fluorobenzoic acid
• IUPAC Traditional name: 3-cyano-2-fluorobenzoic acid
• Synonyms: 3-Cyano-2-fluorobenzoic acid

Database IDs

• CAS Number: 219519-77-4
• MDL Number: MFCD09261249
• PubChem SID: 180680382
• PubChem CID: 23450337

CALCULATED PROPERTIES

• Acid pKa: 3.1193852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7230099
• LogD (pH = 7.4): -1.8289547
• Log P: 1.6296269
• Molar Refractivity: 39.2522 cm^3
• Polarizability: 14.280761 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%