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Phosgene

CAS: 75-44-5 | CCl2O

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 75-44-5
Molecular Formula: CCl2O
Molecular Weight: 98.916 g/mol

Names and Synonyms:

Phosgene
Dichloroformaldehyde
Carbon dichloride oxide
Phosgen
Carbonyl dichloride
Carbonyl chloride
Carbon oxychloride
Chloroformyl chloride
CG
Phosgene
Carbonic dichloride

Identifiers:

SMILES:
O=C(Cl)Cl
InChI:
InChI=1S/CCl2O/c2-1(3)4

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
cas-name Phosgene None Legacy Database
LogP 1.584 RDKit
molecular_mass 98.92 g/mol Legacy Database
density 1.37 g/cm³ Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Phosgene None Legacy Database
cas-boiling-point 8.2 °C @ Press: 760 Torr None Legacy Database
cas-canonical-smile O=C(Cl)Cl None Legacy Database
cas-density 1.3719 g/cm3 @ Temp: 25 °C None Legacy Database
cas-inchi InChI=1S/CCl2O/c2-1(3)4 None Legacy Database
cas-inchi-key InChIKey=YGYAWVDWMABLBF-UHFFFAOYSA-N None Legacy Database
cas-melting-point -118 °C None Legacy Database
wikipedia-name Phosgene None Legacy Database

Molecular

Property Value Source
Molecular Weight 98.916 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 97.93261998 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 4 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 1 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 17.07 Ų RDKit

Molar

Property Value Source
Molar Refractivity 17.101999999999997 RDKit

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