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878-23-9 molecular structure
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2-bromo-1-ethylpyridin-1-ium; tetrafluoroboranuide

ChemBase ID: 100335
Molecular Formular: C7H9BBrF4N
Molecular Mass: 273.8616728
Monoisotopic Mass: 272.99475457
SMILES and InChIs

SMILES:
[n+]1(ccccc1Br)CC.[B-](F)(F)(F)F
Canonical SMILES:
F[B-](F)(F)F.CC[n+]1ccccc1Br
InChI:
InChI=1S/C7H9BrN.BF4/c1-2-9-6-4-3-5-7(9)8;2-1(3,4)5/h3-6H,2H2,1H3;/q+1;-1
InChIKey:
YJDXVQLBIAJTHP-UHFFFAOYSA-N

Cite this record

CBID:100335 http://www.chembase.cn/molecule-100335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-ethylpyridin-1-ium; tetrafluoroboranuide
IUPAC Traditional name
2-bromo-1-ethylpyridin-1-ium tetrafluoroborate
Synonyms
2-Bromo-N-ethylpyridinium tetrafluoroborate 98%
BEP
2-Bromo-1-ethyl-pyridinium tetrafluoroborate
2-溴-1-乙基吡啶四氟硼酸盐
CAS Number
878-23-9
EC Number
212-900-2
MDL Number
MFCD00060046
Beilstein Number
4059265
PubChem SID
162087775
24887188
PubChem CID
2736300

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736300 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.3618789  LogD (pH = 7.4) -2.3618789 
Log P -2.3618789  Molar Refractivity 42.2099 cm3
Polarizability 16.219984 Å3 Polar Surface Area 3.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-104°C expand Show data source
102-104 °C expand Show data source
Storage Warning
Corrosive/Harmful/Irritant/Hygroscopic/Light Sensitive/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C7H9BBrF4N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 77386 external link
Other Notes
Coupling reagent for peptide synthesis; less racemization and faster reaction than with other reagents;e.g. BOP, PyBrOP, PyClU, BTFFH, CMBI1
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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