2-(4-acetylphenoxy)-6-chlorobenzonitrile

• ChemBase ID: 39674
• Molecular Formular: C15H10ClNO2
• Molecular Mass: 271.6984
• Monoisotopic Mass: 271.04000625
• SMILES: c1(c(Oc2ccc(C(=O)C)cc2)cccc1Cl)C#N
• Canonical SMILES: N#Cc1c(cccc1Cl)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H10ClNO2/c1-10(18)11-5-7-12(8-6-11)19-15-4-2-3-14(16)13(15)9-17/h2-8H,1H3
• InChIKey: HMYHNKPPAPFSQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-6-chlorobenzonitrile
• IUPAC Traditional name: 2-(4-acetylphenoxy)-6-chlorobenzonitrile
• Synonyms: 2-(4-Acetylphenoxy)-6-chlorobenzenecarbonitrile

Database IDs

• MDL Number: MFCD00105059
• PubChem SID: 161002981
• PubChem CID: 2806037

CALCULATED PROPERTIES

• Acid pKa: 16.202562
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4913213
• LogD (pH = 7.4): 3.4913213
• Log P: 3.4913213
• Molar Refractivity: 73.228 cm^3
• Polarizability: 28.109507 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%