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Benz[a]anthracene-d12

CAT: 0572-TRC-B183563-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B183563-1GSize:1 g
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CAS Number
1718-53-2
Synonyms
Benzo(a)anthracene D12
Hazard Statement
May cause cancer; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2c1[2H]
Molecular Formula
C18 2H12
Molecular Weight
240.36
InChI
InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
Additionnal Information
IUPAC name: 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriobenzo[a]anthracene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Benz(a)anthracene-d12
CAS Number1718-53-2
PubChem CID12279531
IUPAC Name1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriobenzo[a]anthracene
Molecular FormulaC18H12
Molecular Weight240.4
XLogP5.8
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Heavy Atom Count18
Formal Charge0
Complexity294
SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C(C4=C(C(=C(C(=C4C(=C32)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H]
InChI
InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKey
DXBHBZVCASKNBY-AQZSQYOVSA-N
Chemical Structure
2D Structure
2D structure of Benz(a)anthracene-d12
CAS: 1718-53-2
CID: 12279531
Formula: C18H12
MW: 240.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight240.4
XLogP35.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass240.169221334
Monoisotopic Mass240.169221334
Topological Polar Surface Area0 Ų
Heavy Atom Count18
Formal Charge0
Complexity294
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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