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2,4,6-Trichlorophenol-13C6

CAT: 0572-TRC-T774152-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T774152-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
208461-28-3
Synonyms
Phenol-13C6, 2,4,6-trichloro- (9CI); 2,4,6-Trichlorophenol-1,2,3,4,5,6-13C6; 2,4,6-Trichlorophenol 13C6; 2,4,6-Trichlorophenol (ring-13C6)
Hazard Statement
Harmful if swallowed; UN number: UN2020; Packing Group: III
Purity
>95% (GC)
Smiles
O[13c]1[13c](Cl)[13cH][13c](Cl)[13cH][13c]1Cl
Molecular Formula
13C6 H3 Cl3 O
Molecular Weight
203.4
InChI
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/i1+1,2+1,3+1,4+1,5+1,6+1
Additionnal Information
IUPAC name: 2,4,6-trichloro(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-ol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2,4,6-Trichlorophenol-13C6
CAS Number208461-28-3
PubChem CID71752705
IUPAC Name2,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
Molecular FormulaC6H3Cl3O
Molecular Weight203.40
XLogP3.7
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity108
SMILES
[13CH]1=[13C]([13CH]=[13C]([13C](=[13C]1Cl)O)Cl)Cl
InChI
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
LINPIYWFGCPVIE-IDEBNGHGSA-N
Chemical Structure
2D Structure
2D structure of 2,4,6-Trichlorophenol-13C6
CAS: 208461-28-3
CID: 71752705
Formula: C6H3Cl3O
MW: 203.40
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.40
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass201.945077
Monoisotopic Mass201.945077
Topological Polar Surface Area20.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity108
Isotope Atom Count6
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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