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Trichloroacetic Anhydride

CAT: 0572-TRC-T773555-10GSize: 10 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-T773555-10GSize:10 g
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CAS Number
4124-31-6
Synonyms
2,2,2-Trichloro-acetic Acid 1,1'-Anhydride; Trichloracetic Anhydride; Trichloroacetic acid anhydride
Hazard Statement
No Data Available; UN number: UN1760; Packing Group: II
Smiles
ClC(Cl)(Cl)C(OC(C(Cl)(Cl)Cl)=O)=O
Molecular Formula
C4Cl6O3
Molecular Weight
308.76
InChI
InChI=1S/C4Cl6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10
Additionnal Information
IUPAC name: 2,2,2-trichloroacetic anhydride
Shipping Conditions
Room Temperature

Chemical Information

Trichloroacetic anhydride
CAS Number4124-31-6
PubChem CID20079
IUPAC Name(2,2,2-trichloroacetyl) 2,2,2-trichloroacetate
Molecular FormulaC4Cl6O3
Molecular Weight308.7
XLogP3.6
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity201
SMILES
C(=O)(C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C4Cl6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10
InChIKey
MEFKFJOEVLUFAY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trichloroacetic anhydride
CAS: 4124-31-6
CID: 20079
Formula: C4Cl6O3
MW: 308.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight308.7
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass307.794910
Monoisotopic Mass305.797860
Topological Polar Surface Area43.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity201
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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