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o-Toluic-D7 Acid

CAT: 0572-TRC-T536123-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-T536123-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
207742-73-2
Synonyms
6-(Methyl-D3)-benzoic-2,3,4,5-D4 Acid; Benzoic-2,3,4,5-d4 acid, 6-(methyl-d3)- (9CI, ACI); 6-(Methyl-d3)benzoic-2,3,4,5-d4 acid (ACI); 2,3,4,5-Tetradeuterio-6-(trideuteriomethyl)benzoic acid; 2-Methylbenzoic acid D7
Hazard Statement
No Data Available
Smiles
[2H]c1c([2H])c([2H])c(c(C(=O)O)c1[2H])C([2H])([2H])[2H]
Molecular Formula
C8 D7 H O2
Molecular Weight
143.19
InChI
InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/i1D3,2D,3D,4D,5D
Additionnal Information
IUPAC name: 2,3,4,5-tetradeuterio-6-(trideuteriomethyl)benzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-(~2~H_3_)Methyl(~2~H_4_)benzoic acid
CAS Number207742-73-2
PubChem CID71310110
IUPAC Name2,3,4,5-tetradeuterio-6-(trideuteriomethyl)benzoic acid
Molecular FormulaC8H8O2
Molecular Weight143.19
XLogP2.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity131
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C([2H])([2H])[2H])[2H])[2H]
InChI
InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/i1D3,2D,3D,4D,5D
InChIKey
ZWLPBLYKEWSWPD-AAYPNNLASA-N
Chemical Structure
2D Structure
2D structure of 2-(~2~H_3_)Methyl(~2~H_4_)benzoic acid
CAS: 207742-73-2
CID: 71310110
Formula: C8H8O2
MW: 143.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight143.19
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass143.096366715
Monoisotopic Mass143.096366715
Topological Polar Surface Area37.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity131
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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