2-(2,3-dichlorophenyl)acetonitrile

• ChemBase ID: 179958
• Molecular Formular: C8H5Cl2N
• Molecular Mass: 186.038
• Monoisotopic Mass: 184.97990453
• SMILES: C(c1c(c(ccc1)Cl)Cl)C#N
• Canonical SMILES: Clc1c(CC#N)cccc1Cl
• InChI: InChI=1S/C8H5Cl2N/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
• InChIKey: CZLINJDTCHACEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3218-45-9
• MDL Number: MFCD01861392
• PubChem SID: 164235868
• PubChem CID: 229020

CALCULATED PROPERTIES

• Acid pKa: 12.692771
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8770323
• LogD (pH = 7.4): 2.8770301
• Log P: 2.8770323
• Molar Refractivity: 45.9545 cm^3
• Polarizability: 17.65018 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%