2,4-dichlorobenzoyl cyanide

• ChemBase ID: 167035
• Molecular Formular: C8H3Cl2NO
• Molecular Mass: 200.02152
• Monoisotopic Mass: 198.95916908
• SMILES: c1c(ccc(c1Cl)C(=O)C#N)Cl
• Canonical SMILES: N#CC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H3Cl2NO/c9-5-1-2-6(7(10)3-5)8(12)4-11/h1-3H
• InChIKey: MJJCNUBDKYFMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorobenzoyl cyanide
• IUPAC Traditional name: 2,4-dichlorobenzoyl cyanide
• Synonyms: 2,4-Dichlorophenylglyoxylonitrile; 2,4-Dichloro-α-oxo-benzeneacetonitrile; 2,4-Dichlorobenzoyl Cyanide

Database IDs

• CAS Number: 35022-43-6
• PubChem SID: 162261168
• PubChem CID: 9834232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9231923
• LogD (pH = 7.4): 2.9231923
• Log P: 2.9231923
• Molar Refractivity: 46.8446 cm^3
• Polarizability: 17.761389 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Grey Solid

DETAILS

Toronto Research Chemicals - D432210

Used in the preparation of benzoylcyclohexanedione pesticides.