tert-Butyl 2,5-dibromo-1H-pyrrole-1-carboxylate
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Basic information
- CAS
117657-38-2- Standard SMILES
CC(C)(C)OC(=O)n1c(Br)ccc1Br- InChIKey
NTGSPDLQYRAXAK-UHFFFAOYSA-N- Molecular formula
- C9H11Br2NO2
- Average molar mass
- 325 g/mol
- Monoisotopic mass
- 322.91565279
Names & identifiers
- Preferred name
- tert-Butyl 2,5-dibromo-1H-pyrrole-1-carboxylate
- IUPAC
- tert-butyl 2,5-dibromopyrrole-1-carboxylate
- English name
- 1H-Pyrrole-1-carboxylic acid, 2,5-dibromo-, 1,1-dimethylethyl ester
- Molecular formula
- C9H11Br2NO2
- Molecular weight
- 325
Names & synonyms
117657-38-2TERT-BUTYL 2,5-DIBROMO-1H-PYRROLE-1-CARBOXYLATEDTXSID20455199RefChem:383131DTXCID50406018Tert-butyl 2,5-dibromopyrrole-1-carboxylateN-BOC-2,4-dibromopyrrole1H-Pyrrole-1-carboxylic acid, 2,5-dibromo-, 1,1-dimethylethyl ester2,5-Dibromo-1H-pyrrole-1-carboxylic Acid 1,1-Dimethylethyl Ester;2,5-Dibromo-1H-pyrrole-1-carboxylic Acid tert-Butyl Ester;MFCD11112105SCHEMBL424632NTGSPDLQYRAXAK-UHFFFAOYSA-N
Show more names
1-N-Boc-2,5-Dibromo-1H-Pyrrole2,5-dibromo-1-pyrrolecarboxylic acid tert-butyl ester2,5-Dibromo-1H-pyrrole-1-carboxylic acid 1,1-dimethylethyl ester
AKOS015898174AS-50351CS-0339026O12108t-Butyl 2,5-dibromo-1H-pyrrole-1-carboxylatetert-butyl-2,5-dibromo-1H-pyrrole-1-carboxylatetert-butyl 2,5-dibromo-1h-pyrrole-1-carboxylate 10% in THF
Database identifiers
- CAS
117657-38-2- PubChem CID
- 11099400
- DTXSID
DTXSID20455199- Nikkaji
- J392.614A
Properties
Computed structural propertiesFilling in
- XLogP
- 4
- Topological polar surface area
- 31.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Melting point
- 80 °C · 80 °C
- Boiling point
- 327.6 · 327.6±45.0 °C(Predicted)
- Density
- 1.69 · 1.69±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- -12.68 · -12.68±0.70(Predicted)
- color
- Clear Colourless
- Stability
- Light Sensitive, Temperature Sensitive
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesN-BOC-2,4-dibromopyrrole is a reagent used in synthesis of Lamellarins which is an anticaner alkaloid.
Related reactions
4 records
Compound notes
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