2-(2,5-dichlorophenyl)acetonitrile

• ChemBase ID: 110205
• Molecular Formular: C8H5Cl2N
• Molecular Mass: 186.038
• Monoisotopic Mass: 184.97990453
• SMILES: Clc1ccc(Cl)c(CC#N)c1
• Canonical SMILES: Clc1ccc(cc1CC#N)Cl
• InChI: InChI=1S/C8H5Cl2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2
• InChIKey: RLUBZPCKOYSHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dichlorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,5-dichlorophenyl)acetonitrile
• Synonyms: 2,5-Dichlorobenzyl cyanide; 2,4-DICHLOROBENZYLCYANIDE

Database IDs

• CAS Number: 3218-50-6; 6306-60-1
• EC Number: 228-621-4
• MDL Number: MFCD02671209
• PubChem SID: 162095735
• PubChem CID: 3531200

CALCULATED PROPERTIES

• Acid pKa: 12.575363
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8770323
• LogD (pH = 7.4): 2.8770294
• Log P: 2.8770323
• Molar Refractivity: 45.9545 cm^3
• Polarizability: 17.61768 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%

DETAILS

MP Biomedicals - 05214105

MP Biomedicals Rare Chemical collection