1-chloro-N-hydroxymethanecarbonimidoyl chloride

• ChemBase ID: 128947
• Molecular Formular: CHCl2NO
• Molecular Mass: 113.93074
• Monoisotopic Mass: 112.94351902
• SMILES: ClC(=NO)Cl
• Canonical SMILES: ON=C(Cl)Cl
• InChI: InChI=1S/CHCl2NO/c2-1(3)4-5/h5H
• InChIKey: JIRJHEXNDQBKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-N-hydroxymethanecarbonimidoyl chloride
• IUPAC Traditional name: phosgene oxime
• Synonyms: dichloroformoxime; CX; Phosgene oxime

Database IDs

• CAS Number: 1794-86-1
• PubChem SID: 162223249
• PubChem CID: 65582
• Chemspider ID: 59024
• Wikipedia Title: Phosgene_oxime

CALCULATED PROPERTIES

• Acid pKa: 6.622302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2947352
• LogD (pH = 7.4): 0.49228716
• Log P: 1.3261905
• Molar Refractivity: 21.0369 cm^3
• Polarizability: 8.016805 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 70% in water
• Apperance: colorless crystalline solid or yellowish-brown liquid
• Melting Point: 35-40 °C
• Boiling Point: 128 °C

Safety Information

• Main Hazard: highly toxic