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Ethynyl-2-13C-benzene

CAT: 0572-TRC-E932154-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E932154-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
54522-92-8
Hazard Statement
Flammable liquid and vapour; UN number: UN3295; Packing Group: III
Smiles
[13CH]#Cc1ccccc1
Molecular Formula
13C C7 H6
Molecular Weight
103.13
InChI
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H/i1+1
Additionnal Information
IUPAC name: (2^{13}C)ethynylbenzene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Phenylacetylene-2-13C
CAS Number54522-92-8
PubChem CID12198881
IUPAC Name(213C)ethynylbenzene
Molecular FormulaC8H6
Molecular Weight103.13
XLogP2.5
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Heavy Atom Count8
Formal Charge0
Complexity98
SMILES
[13CH]#CC1=CC=CC=C1
InChI
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H/i1+1
InChIKey
UEXCJVNBTNXOEH-OUBTZVSYSA-N
Chemical Structure
2D Structure
2D structure of Phenylacetylene-2-13C
CAS: 54522-92-8
CID: 12198881
Formula: C8H6
MW: 103.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight103.13
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Exact Mass103.050305027
Monoisotopic Mass103.050305027
Topological Polar Surface Area0 Ų
Heavy Atom Count8
Formal Charge0
Complexity98.5
Isotope Atom Count1
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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