trichloroethanecarbonyl isocyanate

• ChemBase ID: 261197
• Molecular Formular: C3Cl3NO2
• Molecular Mass: 188.3966
• Monoisotopic Mass: 186.89946129
• SMILES: C(C(=O)N=C=O)(Cl)(Cl)Cl
• Canonical SMILES: O=C=NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8
• InChIKey: GRNOZCCBOFGDCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloroethanecarbonyl isocyanate
• IUPAC Traditional name: trichloroethanecarbonyl isocyanate
• Synonyms: 2,2,2-trichloroethanecarbonyl isocyanate

Database IDs

• MDL Number: MFCD00002033
• PubChem SID: 164317107
• PubChem CID: 76400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0225978
• LogD (pH = 7.4): 1.0225978
• Log P: 1.0225978
• Molar Refractivity: 33.322 cm^3
• Polarizability: 12.901277 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.581

Product Information

• Purity: 95%