2-(2-chloro-6-fluorophenyl)-3-oxobutanenitrile

• ChemBase ID: 269409
• Molecular Formular: C10H7ClFNO
• Molecular Mass: 211.6200832
• Monoisotopic Mass: 211.02001975
• SMILES: c1(C(C#N)C(=O)C)c(F)cccc1Cl
• Canonical SMILES: N#CC(c1c(F)cccc1Cl)C(=O)C
• InChI: InChI=1S/C10H7ClFNO/c1-6(14)7(5-13)10-8(11)3-2-4-9(10)12/h2-4,7H,1H3
• InChIKey: DARQRNNQPWWWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-3-oxobutanenitrile
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-3-oxobutanenitrile
• Synonyms: 2-(2-chloro-6-fluorophenyl)-3-oxobutanenitrile

Database IDs

• MDL Number: MFCD00055280
• PubChem SID: 164325319
• PubChem CID: 3022525

CALCULATED PROPERTIES

• Acid pKa: 7.376567
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4742668
• LogD (pH = 7.4): 2.1675143
• Log P: 2.479994
• Molar Refractivity: 51.2089 cm^3
• Polarizability: 19.236877 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 1.687

Product Information

• Purity: 95%