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2,2,2-Trichloroethanol

CAT: 0024-sc-256252Size: 100 gDry Ice: NoHazardous: No
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CAT#:0024-sc-256252Size:100 g
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CAS Number
115-20-8

Chemical Information

Trichloroethanol

2,2,2-trichloroethanol is a chloroethanol. It has a role as a mouse metabolite.

CAS Number115-20-8
PubChem CID8259
IUPAC Name2,2,2-trichloroethanol
Molecular FormulaC2H3Cl3O
Molecular Weight149.40
XLogP1.4
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count6
Formal Charge0
Complexity38
SMILES
C(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
InChIKey
KPWDGTGXUYRARH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trichloroethanol
CAS: 115-20-8
CID: 8259
Formula: C2H3Cl3O
MW: 149.40
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight149.40
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass147.924948
Monoisotopic Mass147.924948
Topological Polar Surface Area20.2 Ų
Heavy Atom Count6
Formal Charge0
Complexity38.5
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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