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Indole-4,5,6,7-d4

CAT: 0572-TRC-I577321-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I577321-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
73509-22-5
Synonyms
1H-Indole-d4, 1-Azaindene-d4; 1-Benzazole-d4; 2,3-Benzopyrrole-d4; Benzo[b]pyrrole-d4; Ketole-d4; NSC 1964-d4;
Hazard Statement
Harmful if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]C1=C2C(NC=C2)=C([2H])C([2H])=C1[2H]
Molecular Formula
C8H3D4N
Molecular Weight
121.17
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Indole-4,5,6,7-d4
CAS Number73509-22-5
PubChem CID11542778
IUPAC Name4,5,6,7-tetradeuterio-1H-indole
Molecular FormulaC8H7N
Molecular Weight121.17
XLogP2.1
Topological Polar Surface Area15.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity101
SMILES
[2H]C1=C(C(=C2C(=C1[2H])C=CN2)[2H])[2H]
InChI
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H/i1D,2D,3D,4D
InChIKey
SIKJAQJRHWYJAI-RHQRLBAQSA-N
Chemical Structure
2D Structure
2D structure of Indole-4,5,6,7-d4
CAS: 73509-22-5
CID: 11542778
Formula: C8H7N
MW: 121.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight121.17
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass121.082956211
Monoisotopic Mass121.082956211
Topological Polar Surface Area15.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity101
Isotope Atom Count4
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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