3,4-dichlorobutanenitrile

• ChemBase ID: 180458
• Molecular Formular: C4H5Cl2N
• Molecular Mass: 137.9952
• Monoisotopic Mass: 136.97990453
• SMILES: C(#N)CC(CCl)Cl
• Canonical SMILES: ClC(CCl)CC#N
• InChI: InChI=1S/C4H5Cl2N/c5-3-4(6)1-2-7/h4H,1,3H2
• InChIKey: PUFZOQWAWMKJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichlorobutanenitrile
• IUPAC Traditional name: 3,4-dichlorobutanenitrile
• Synonyms: 3,4-Dichlorobutanenitrile

Database IDs

• CAS Number: 34362-21-5
• PubChem SID: 164236368
• PubChem CID: 542761

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3332167
• LogD (pH = 7.4): 1.3332167
• Log P: 1.3332167
• Molar Refractivity: 30.0891 cm^3
• Polarizability: 11.715195 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true