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Salicylaldehyde-13C6

CAT: 0572-TRC-S088146-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S088146-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1649426-95-8
Hazard Statement
Harmful if swallowed; UN number: UN2810; Packing Group: III
Smiles
O[13c]1[13cH][13cH][13cH][13cH][13c]1C=O
Molecular Formula
13C6 C H6 O2
Molecular Weight
128.077
InChI
InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H/i1+1,2+1,3+1,4+1,6+1,7+1
Additionnal Information
IUPAC name: 2-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde

Chemical Information

Salicylaldehyde-13C6
CAS Number1649426-95-8
PubChem CID49849875
IUPAC Name6-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
Molecular FormulaC7H6O2
Molecular Weight128.077
XLogP1.8
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity101
SMILES
[13CH]1=[13CH][13CH]=[13C]([13C](=[13CH]1)C=O)O
InChI
InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H/i1+1,2+1,3+1,4+1,6+1,7+1
InChIKey
SMQUZDBALVYZAC-ZFJHNFROSA-N
Chemical Structure
2D Structure
2D structure of Salicylaldehyde-13C6
CAS: 1649426-95-8
CID: 49849875
Formula: C7H6O2
MW: 128.077
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.077
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass128.05690844
Monoisotopic Mass128.05690844
Topological Polar Surface Area37.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity101
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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