2,3-dichlorobenzoyl cyanide

• ChemBase ID: 73976
• Molecular Formular: C8H3Cl2NO
• Molecular Mass: 200.02152
• Monoisotopic Mass: 198.95916908
• SMILES: O=C(c1c(c(ccc1)Cl)Cl)C#N
• Canonical SMILES: Clc1c(cccc1Cl)C(=O)C#N
• InChI: InChI=1S/C8H3Cl2NO/c9-6-3-1-2-5(8(6)10)7(12)4-11/h1-3H
• InChIKey: FIBBFBXFASKAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichlorobenzoyl cyanide
• IUPAC Traditional name: 2,3-dichlorobenzoyl cyanide
• Synonyms: 2,3-Dichlorobenzoyl cyanide

Database IDs

• CAS Number: 77668-42-9
• MDL Number: MFCD00792559
• PubChem SID: 162038895
• PubChem CID: 2735968

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: 17.782536 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%