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4554-16-9 molecular structure
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2,3-dibromopropanenitrile

ChemBase ID: 54049
Molecular Formular: C3H3Br2N
Molecular Mass: 212.87062
Monoisotopic Mass: 210.8632231
SMILES and InChIs

SMILES:
BrC(C#N)CBr
Canonical SMILES:
BrC(C#N)CBr
InChI:
InChI=1S/C3H3Br2N/c4-1-3(5)2-6/h3H,1H2
InChIKey:
ARRIEYYNOLTVTE-UHFFFAOYSA-N

Cite this record

CBID:54049 http://www.chembase.cn/molecule-54049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dibromopropanenitrile
IUPAC Traditional name
2,3-dibromopropanenitrile
Synonyms
2,3-Dibromo-propionitrile
2,3-Dibromopropionitrile
2,3-Dibromopropanenitrile
2,3-Dibromopropanonitrile
α,β-Dibromopropionitrile
2,3-Dibromopropionitrile, 90%
2,3-Dibromopropionitrile
1,2-DIBROMOPROPIONITRILE
2,3-二溴丙腈
CAS Number
4554-16-9
EC Number
224-925-6
MDL Number
MFCD00001857
PubChem SID
162058812
24855634
PubChem CID
107299

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6193836  LogD (pH = 7.4) 1.6193836 
Log P 1.6193836  Molar Refractivity 31.4318 cm3
Polarizability 12.211152 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
173 °C(lit.) expand Show data source
173°C expand Show data source
Flash Point
172 °F expand Show data source
78 °C expand Show data source
Density
2.14 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.545(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
Purity
90% expand Show data source
95+% expand Show data source
Grade
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Impurities
5% 3-bromopropionitrile expand Show data source
Linear Formula
BrCH2CH(Br)CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05206977 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 258172 external link
Packaging
25 g in glass bottle
Toronto Research Chemicals - D425950 external link
2,3-Dibromopropionitrile is a useful and versatile synthetic reagent is organic synthesis. 2,3-Dibromopropionitrile is also a potential halogenated drinking water byproduct.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bull, R.J. et al.: ACS Symp. Ser., 995, 51 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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