4-acetyl-2-fluorobenzonitrile

• ChemBase ID: 247468
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: N#Cc1c(cc(C(=O)C)cc1)F
• Canonical SMILES: N#Cc1ccc(cc1F)C(=O)C
• InChI: InChI=1S/C9H6FNO/c1-6(12)7-2-3-8(5-11)9(10)4-7/h2-4H,1H3
• InChIKey: JWNHQAOIXWUFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-2-fluorobenzonitrile
• IUPAC Traditional name: 4-acetyl-2-fluorobenzonitrile
• Synonyms: 4-acetyl-2-fluorobenzonitrile

Database IDs

• MDL Number: MFCD10575008
• PubChem SID: 164303378
• PubChem CID: 22481653

CALCULATED PROPERTIES

• Acid pKa: 15.772562
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5296915
• LogD (pH = 7.4): 1.5296915
• Log P: 1.5296915
• Molar Refractivity: 42.3988 cm^3
• Polarizability: 15.588528 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.359

Product Information

• Purity: 95%