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111865-47-5 molecular structure
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benzyltrimethylazanium; tribroman-2-uide

ChemBase ID: 146348
Molecular Formular: C10H16Br3N
Molecular Mass: 389.95274
Monoisotopic Mass: 386.88328552
SMILES and InChIs

SMILES:
C[N+](C)(C)Cc1ccccc1.Br[Br-]Br
Canonical SMILES:
C[N+](Cc1ccccc1)(C)C.Br[Br-]Br
InChI:
InChI=1S/C10H16N.Br3/c1-11(2,3)9-10-7-5-4-6-8-10;1-3-2/h4-8H,9H2,1-3H3;/q+1;-1
InChIKey:
OQESKQAHRXOSMS-UHFFFAOYSA-N

Cite this record

CBID:146348 http://www.chembase.cn/molecule-146348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyltrimethylazanium; tribroman-2-uide
IUPAC Traditional name
benzyltrimethylazanium; tribroman-2-uide
Synonyms
BTMABr3
Benzyltrimethylammonium bromide dibromide
Benzyltrimethylammonium tribromide
Benzyltrimethylammonium tribromide
苄基三甲基溴化铵二溴
苄基三甲基三溴化铵
CAS Number
111865-47-5
MDL Number
MFCD00134423
Beilstein Number
7105839
PubChem SID
24863442
162240546
PubChem CID
2756663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.822325  H Acceptors
H Donor LogD (pH = 5.5) -2.247694 
LogD (pH = 7.4) -2.247694  Log P -2.247694 
Molar Refractivity 60.5143 cm3 Polarizability 19.203337 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99-101 °C expand Show data source
99-101 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (AT) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H5CH2N(Br3)(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 376426 external link
Packaging
10 g in glass bottle
Sigma Aldrich - 14002 external link
Other Notes
Convenient-to-handle, solid brominating reagent with a greater brominating potential than tetrabutylammonium tribromide. BTMABr3 has been used for the bromination of phenols, methyl ketones, and aromatic amines 1; Hofmann degradation of amides2; Reagent for oxidations3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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