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4-Bromo-2,3,6-trichlorophenol

CAT: 0127-OR40814Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
13311-72-3
MDL Number
MFCD18429727
Purity
=95%
Smiles
Oc1c(Cl)cc(Br)c(Cl)c1Cl

Chemical Information

4-Bromo-2,3,6-trichlorophenol
CAS Number13311-72-3
PubChem CID83331
IUPAC Name4-bromo-2,3,6-trichlorophenol
Molecular FormulaC6H2BrCl3O
Molecular Weight276.3
XLogP4.5
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity146
SMILES
C1=C(C(=C(C(=C1Br)Cl)Cl)O)Cl
InChI
InChI=1S/C6H2BrCl3O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H
InChIKey
QXTYKQOYAPZQOA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Bromo-2,3,6-trichlorophenol
CAS: 13311-72-3
CID: 83331
Formula: C6H2BrCl3O
MW: 276.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight276.3
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass273.83546
Monoisotopic Mass273.83546
Topological Polar Surface Area20.2 Ų
Heavy Atom Count11
Formal Charge0
Complexity146
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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