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1-Bromobenzene-13C6

CAT: 0572-TRC-B680148-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B680148-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
112630-77-0
Hazard Statement
Flammable liquid and vapour; UN number: UN2514; Packing Group: III
Purity
>95% (GC)
Smiles
Br[13c]1[13cH][13cH][13cH][13cH][13cH]1
Molecular Formula
13C6 H5 Br
Molecular Weight
162.96
InChI
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1
Additionnal Information
IUPAC name: bromo(1,2,3,4,5,6-^{13}C_{6})cyclohexatriene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Benzene-13C6, bromo-
CAS Number112630-77-0
PubChem CID11298139
IUPAC Namebromo(1,2,3,4,5,6-13C6)cyclohexatriene
Molecular FormulaC6H5Br
Molecular Weight162.96
XLogP3
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Heavy Atom Count7
Formal Charge0
Complexity46
SMILES
[13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)Br
InChI
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
QARVLSVVCXYDNA-IDEBNGHGSA-N
Chemical Structure
2D Structure
2D structure of Benzene-13C6, bromo-
CAS: 112630-77-0
CID: 11298139
Formula: C6H5Br
MW: 162.96
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight162.96
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass161.97759
Monoisotopic Mass161.97759
Topological Polar Surface Area0 Ų
Heavy Atom Count7
Formal Charge0
Complexity46.1
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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