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Trichloroacetyl Isocyanate

CAT: 0572-TRC-T773905-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-T773905-1GSize:1 g
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CAS Number
3019-71-4
Synonyms
2,2,2-Trichloro-acetyl Isocyanate; Trichloro-acetic Acid Anhydride with Isocyanic Acid; Trichloro-acetyl Isocyanate; Isocyanic Acid Anhydride with Trichloroacetic Acid; 2,2,2-Trichloroacetyl Isocyanate; Trichloroacetyl Isocyanate; alpha,alpha,alpha-Trichloroacetyl Isocyanate
Hazard Statement
Combustible liquid and vapour; UN number: UN2206; Packing Group: III
Smiles
ClC(Cl)(Cl)C(=O)N=C=O
Molecular Formula
C3Cl3NO2
Molecular Weight
188.4
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Trichloroacetyl isocyanate
CAS Number3019-71-4
PubChem CID76400
IUPAC Name2,2,2-trichloroacetyl isocyanate
Molecular FormulaC3Cl3NO2
Molecular Weight188.39
XLogP2.8
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity166
SMILES
C(=NC(=O)C(Cl)(Cl)Cl)=O
InChI
InChI=1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8
InChIKey
GRNOZCCBOFGDCL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trichloroacetyl isocyanate
CAS: 3019-71-4
CID: 76400
Formula: C3Cl3NO2
MW: 188.39
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight188.39
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass186.899461
Monoisotopic Mass186.899461
Topological Polar Surface Area46.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity166
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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468058-01Trichloroacetyl Isocyanate
T19215-01Trichloroacetyl isocyanate 97%
289630-012,2,2, -Trichloroacetyl isocyanate
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