4-acetyl-3-fluorobenzonitrile

• ChemBase ID: 248853
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: c1(c(cc(C#N)cc1)F)C(=O)C
• Canonical SMILES: N#Cc1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C9H6FNO/c1-6(12)8-3-2-7(5-11)4-9(8)10/h2-4H,1H3
• InChIKey: FPUKFDAMYXSCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-3-fluorobenzonitrile
• IUPAC Traditional name: 4-acetyl-3-fluorobenzonitrile
• Synonyms: 4-acetyl-3-fluorobenzonitrile

Database IDs

• PubChem SID: 164304763
• PubChem CID: 68076304

CALCULATED PROPERTIES

• Acid pKa: 15.150549
• 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: 15.588714 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.909

Product Information

• Purity: 95%