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2-Deuteroindole

CAT: 0572-TRC-D298210-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D298210-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3972-52-9
Hazard Statement
No Data Available
Smiles
[2H]c1cc2ccccc2[nH]1
Molecular Formula
C8 D H6 N
Molecular Weight
118.154
InChI
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H/i6D
Additionnal Information
IUPAC name: 2-deuterio-1H-indole
Shipping Conditions
Room Temperature

Chemical Information

2-Deuteroindole
CAS Number3972-52-9
PubChem CID12196806
IUPAC Name2-deuterio-1H-indole
Molecular FormulaC8H7N
Molecular Weight118.15
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=CC2=CC=CC=C2N1
InChI
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H/i6D
InChIKey
SIKJAQJRHWYJAI-RAMDWTOOSA-N
Chemical Structure
2D Structure
2D structure of 2-Deuteroindole
CAS: 3972-52-9
CID: 12196806
Formula: C8H7N
MW: 118.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight118.15
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass118.064125973
Monoisotopic Mass118.064125973
Topological Polar Surface Area15.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity101
Isotope Atom Count1
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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