2-(chloromethylidene)propanedinitrile

• ChemBase ID: 277688
• Molecular Formular: C4HClN2
• Molecular Mass: 112.51714
• Monoisotopic Mass: 111.98282572
• SMILES: C(=CCl)(C#N)C#N
• Canonical SMILES: ClC=C(C#N)C#N
• InChI: InChI=1S/C4HClN2/c5-1-4(2-6)3-7/h1H
• InChIKey: ABWDYPYMGCFQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethylidene)propanedinitrile
• IUPAC Traditional name: 2-(chloromethylidene)propanedinitrile
• Synonyms: 2-(chloromethylidene)propanedinitrile

Database IDs

• MDL Number: MFCD20617465
• PubChem SID: 164333598
• PubChem CID: 12594171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.886619
• LogD (pH = 7.4): 0.886619
• Log P: 0.886619
• Molar Refractivity: 26.1259 cm^3
• Polarizability: 9.47338 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.053

Product Information

• Purity: 95%