5-cyano-2-fluorobenzoic acid

• ChemBase ID: 98652
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: OC(=O)c1c(ccc(c1)C#N)F
• Canonical SMILES: N#Cc1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C8H4FNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)
• InChIKey: UQXVUTYCTZULCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 146328-87-2
• MDL Number: MFCD03094321
• PubChem SID: 162085038
• PubChem CID: 2778462

CALCULATED PROPERTIES

• Acid pKa: 3.0934515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74707174
• LogD (pH = 7.4): -1.8327624
• Log P: 1.6296269
• Molar Refractivity: 39.2522 cm^3
• Polarizability: 14.279001 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%