2-(3,5-dichlorophenyl)acetonitrile

• ChemBase ID: 68821
• Molecular Formular: C8H5Cl2N
• Molecular Mass: 186.038
• Monoisotopic Mass: 184.97990453
• SMILES: C(#N)Cc1cc(cc(c1)Cl)Cl
• Canonical SMILES: N#CCc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H5Cl2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
• InChIKey: DLAKEJZPXICNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3,5-dichlorophenyl)acetonitrile
• Synonyms: 3,5-Dichlorobenzyl cyanide; 2-(3,5-Dichlorophenyl)acetonitrile; (3,5-Dichloro-phenyl)-acetonitrile

Database IDs

• CAS Number: 52516-37-7
• MDL Number: MFCD09923674
• PubChem SID: 162034551
• PubChem CID: 12689978

CALCULATED PROPERTIES

• Acid pKa: 13.154799
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8770323
• LogD (pH = 7.4): 2.8770316
• Log P: 2.8770323
• Molar Refractivity: 45.9545 cm^3
• Polarizability: 17.619457 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%