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2-Nitrotoluene-d7

CAT: 0931-TMIJ-0410-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TMIJ-0410-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
84344-04-7
Bioactivity
2-Nitrotoluene-d7 is a deuterated compound of 2-Nitrotoluene. 2-Nitrotoluene has a CAS number of 88-72-2.
Smiles
[O-][N+](C1=C(C([2H])=C([2H])C([2H])=C1[2H])C([2H])([2H])[2H])=O
Molecular Formula
C7D7H0NO2
Molecular Weight
144.18
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-(~2~H_3_)Methyl-2-nitro(~2~H_4_)benzene
CAS Number84344-04-7
PubChem CID45040119
IUPAC Name1,2,3,4-tetradeuterio-5-nitro-6-(trideuteriomethyl)benzene
Molecular FormulaC7H7NO2
Molecular Weight144.18
XLogP2.3
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity130
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C([2H])([2H])[2H])[N+](=O)[O-])[2H])[2H]
InChI
InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3/i1D3,2D,3D,4D,5D
InChIKey
PLAZTCDQAHEYBI-AAYPNNLASA-N
Chemical Structure
2D Structure
2D structure of 1-(~2~H_3_)Methyl-2-nitro(~2~H_4_)benzene
CAS: 84344-04-7
CID: 45040119
Formula: C7H7NO2
MW: 144.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight144.18
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass144.091615688
Monoisotopic Mass144.091615688
Topological Polar Surface Area45.8 Ų
Heavy Atom Count10
Formal Charge0
Complexity130
Isotope Atom Count7
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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