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2-tert-Butylindole

CAT: 0572-TRC-B809663-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B809663-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1805-65-8
Synonyms
2-(1,1-Dimethylethyl)-1H-indole; 2-tert-Butyl-1H-indole
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC(C)(C)c1cc2ccccc2[nH]1
Molecular Formula
C12H15N
Molecular Weight
173.25
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-tert-Butyl-1H-indole
CAS Number1805-65-8
PubChem CID594166
IUPAC Name2-tert-butyl-1H-indole
Molecular FormulaC12H15N
Molecular Weight173.25
XLogP3.8
Topological Polar Surface Area15.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity180
SMILES
CC(C)(C)C1=CC2=CC=CC=C2N1
InChI
InChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-8,13H,1-3H3
InChIKey
WVPGIDWFLXGCLA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-tert-Butyl-1H-indole
CAS: 1805-65-8
CID: 594166
Formula: C12H15N
MW: 173.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight173.25
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Exact Mass173.120449483
Monoisotopic Mass173.120449483
Topological Polar Surface Area15.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity180
Isotope Atom Count0
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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