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10222-01-2 molecular structure
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2,2-dibromo-2-cyanoacetamide

ChemBase ID: 126873
Molecular Formular: C3H2Br2N2O
Molecular Mass: 241.86878
Monoisotopic Mass: 239.85338669
SMILES and InChIs

SMILES:
NC(=O)C(Br)(Br)C#N
Canonical SMILES:
N#CC(C(=O)N)(Br)Br
InChI:
InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)
InChIKey:
UUIVKBHZENILKB-UHFFFAOYSA-N

Cite this record

CBID:126873 http://www.chembase.cn/molecule-126873.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dibromo-2-cyanoacetamide
IUPAC Traditional name
2,2-dibromo-2-cyanoacetamide
Synonyms
Dibromocyano acetic acid amide
2,2-Dibromo-3-nitrilopropionamide
DBNPA
2,2-Dibromo-2-cyanoacetamide
2,2-Dibromo-3-nitrilopropanamide
Amerstat 300
BE 3S
Biomate 723
Busan 94
DBNPA
DBNPA 7287
Dibromonitrilopropionamide
Dowicil QK 20
Mucosin NT
NSC 98283
X-CIDE 508
Dibromocyanoacetamide
2,2-Dibromo-2-cyanoacetamide
2,2-Dibromo-2-cyanoacetamide
二溴氰基乙酰胺
2,2-二溴-2-氰基乙酰胺
CAS Number
10222-01-2
EC Number
233-539-7
MDL Number
MFCD00129791
PubChem SID
24878505
162221200
PubChem CID
25059
Chemspider ID
23422
MeSH Name
2,2-dibromo-3-nitrilopropionamide
Wikipedia Title
DBNPA

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.435937  H Acceptors
H Donor LogD (pH = 5.5) -0.1519977 
LogD (pH = 7.4) -0.21067019  Log P 0.24330147 
Molar Refractivity 35.3783 cm3 Polarizability 13.68118 Å3
Polar Surface Area 66.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
White, translucent crystals expand Show data source
Melting Point
120-122°C expand Show data source
122 - 125°C expand Show data source
122-125 °C(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
AB5956000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 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
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
34-43 expand Show data source
R34, R43 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
S26, S36/37/39, S45 expand Show data source
GHS Pictograms
GHS corrosion expand Show data source
GHS environment expand Show data source
GHS exclamation mark expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
DANGER expand Show data source
Danger expand Show data source
LD50
10 mg kg-1 (intravenous, mouse) expand Show data source
GHS Hazard statements
314, 317, 400 expand Show data source
H314-H317-H400 expand Show data source
GHS Precautionary statements
273, 280, 305+351+338, 310 expand Show data source
P273-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1759 8/PG 3 expand Show data source
Purity
95+% expand Show data source
96% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Br2C(CN)CONH2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 540978 external link
Packaging
5 g in glass bottle
Toronto Research Chemicals - D425310 external link
A chemical additive to control bacterial contamination in ethanol fermentation.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Vaisanen, O., et al.: J. Ind. Microbio., 4, 419 (1989)
  • • Costerton, J., et al.: J. Bacteriol., 176, 2137 (1989)
  • • Pirttijarvi, T., et al.: J. Appl. Bacteriol., 81, 445 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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