carbonyl chloride isocyanate

• ChemBase ID: 137382
• Molecular Formular: C2ClNO2
• Molecular Mass: 105.4799
• Monoisotopic Mass: 104.96175593
• SMILES: C(=NC(=O)Cl)=O
• Canonical SMILES: O=C=NC(=O)Cl
• InChI: InChI=1S/C2ClNO2/c3-2(6)4-1-5
• InChIKey: VBBUFMFZDHLELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbonyl chloride isocyanate
• IUPAC Traditional name: carbonyl chloride isocyanate
• Synonyms: N-(Chlorocarbonyl)isocyanate; N-(氯甲酰)异氰酸酯

Database IDs

• CAS Number: 27738-96-1
• EC Number: 248-631-2
• MDL Number: MFCD00002031
• PubChem SID: 162231645; 24851989
• PubChem CID: 119708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2769361
• LogD (pH = 7.4): 0.2769361
• Log P: 0.2769361
• Molar Refractivity: 18.5204 cm^3
• Polarizability: 7.1995425 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.31 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34-42/43
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H317-H332-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2922 8/PG 2

Product Information

• Grade: technical grade
• Linear Formula: ClCONCO

DETAILS

Sigma Aldrich - 201006

Application
For a review of the reactions of this versatile synthon.1