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1-BOC-4-Bromoindole

CAT: 0572-TRC-B200943-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B200943-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
676448-17-2
Hazard Statement
No Data Available
Smiles
CC(C)(C)OC(=O)n1ccc2c(Br)cccc12
Molecular Formula
C13 H14 Br N O2
Molecular Weight
296.16
InChI
InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-8H,1-3H3
Additionnal Information
IUPAC name: tert-butyl 4-bromoindole-1-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

tert-Butyl 4-bromo-1H-indole-1-carboxylate
CAS Number676448-17-2
PubChem CID40425427
IUPAC Nametert-butyl 4-bromoindole-1-carboxylate
Molecular FormulaC13H14BrNO2
Molecular Weight296.16
XLogP4
Topological Polar Surface Area31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity300
SMILES
CC(C)(C)OC(=O)N1C=CC2=C1C=CC=C2Br
InChI
InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-8H,1-3H3
InChIKey
ZGBNKNOAADXGOH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-Butyl 4-bromo-1H-indole-1-carboxylate
CAS: 676448-17-2
CID: 40425427
Formula: C13H14BrNO2
MW: 296.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight296.16
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass295.02079
Monoisotopic Mass295.02079
Topological Polar Surface Area31.2 Ų
Heavy Atom Count17
Formal Charge0
Complexity300
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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