2-(3-cyano-4-fluorophenyl)acetic acid

• ChemBase ID: 98809
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: OC(=O)Cc1cc(c(cc1)F)C#N
• Canonical SMILES: N#Cc1cc(ccc1F)CC(=O)O
• InChI: InChI=1S/C9H6FNO2/c10-8-2-1-6(4-9(12)13)3-7(8)5-11/h1-3H,4H2,(H,12,13)
• InChIKey: DOBONCGSXZWPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyano-4-fluorophenyl)acetic acid
• IUPAC Traditional name: (3-cyano-4-fluorophenyl)acetic acid
• Synonyms: 3-Cyano-4-fluorophenylacetic acid

Database IDs

• MDL Number: MFCD03094344
• PubChem SID: 162085174
• PubChem CID: 2773935

CALCULATED PROPERTIES

• Acid pKa: 3.0561457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8013515
• LogD (pH = 7.4): -1.8577433
• Log P: 1.6097922
• Molar Refractivity: 43.3036 cm^3
• Polarizability: 16.11596 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant