2,2-dichloro-2-phenylacetonitrile

• ChemBase ID: 87754
• Molecular Formular: C8H5Cl2N
• Molecular Mass: 186.038
• Monoisotopic Mass: 184.97990453
• SMILES: N#CC(c1ccccc1)(Cl)Cl
• Canonical SMILES: N#CC(c1ccccc1)(Cl)Cl
• InChI: InChI=1S/C8H5Cl2N/c9-8(10,6-11)7-4-2-1-3-5-7/h1-5H
• InChIKey: HDTAUMIOSWQZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-2-phenylacetonitrile
• IUPAC Traditional name: 2,2-dichloro-2-phenylacetonitrile
• Synonyms: 2,2-Dichloro-2-phenylacetonitrile

Database IDs

• MDL Number: MFCD09702429
• PubChem SID: 162074794
• PubChem CID: 11126972

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3038058
• LogD (pH = 7.4): 3.3038058
• Log P: 3.3038058
• Molar Refractivity: 46.3007 cm^3
• Polarizability: 17.54656 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.29

Product Information

• Purity: 95%