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Triclosan-13C12

CAT: 0572-TRC-T774254-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T774254-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1365620-36-5
Synonyms
Phenol-1,2,3,4,5,6-13C6, 5-chloro-2-(2,4-dichlorophenoxy-1,2,3,4,5,6-13C6)-; Triclosan-13C12; Triclosan 13C12
Hazard Statement
Causes skin irritation; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
O[13c]1[13cH][13c](Cl)[13cH][13cH][13c]1O[13c]2[13cH][13cH][13c](Cl)[13cH][13c]2Cl
Molecular Formula
13C12 H7 Cl3 O2
Molecular Weight
301.45
InChI
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
Additionnal Information
IUPAC name: 3-chloro-6-(2,4-dichloro(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-yl)oxy(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

Triclosan-13C12
CAS Number1365620-36-5
PubChem CID101429827
IUPAC Name5-chloro-2-(2,4-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
Molecular FormulaC12H7Cl3O2
Molecular Weight301.45
XLogP5
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity252
SMILES
[13CH]1=[13CH][13C](=[13C]([13CH]=[13C]1Cl)O)O[13C]2=[13C]([13CH]=[13C]([13CH]=[13CH]2)Cl)Cl
InChI
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKey
XEFQLINVKFYRCS-WCGVKTIYSA-N
Chemical Structure
2D Structure
2D structure of Triclosan-13C12
CAS: 1365620-36-5
CID: 101429827
Formula: C12H7Cl3O2
MW: 301.45
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.45
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass299.991421
Monoisotopic Mass299.991421
Topological Polar Surface Area29.5 Ų
Heavy Atom Count17
Formal Charge0
Complexity252
Isotope Atom Count12
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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