Home > Compound List > Compound details
3034-53-5 molecular structure
click picture or here to close

2-bromo-1,3-thiazole

ChemBase ID: 21406
Molecular Formular: C3H2BrNS
Molecular Mass: 164.02368
Monoisotopic Mass: 162.90913207
SMILES and InChIs

SMILES:
c1(sccn1)Br
Canonical SMILES:
Brc1nccs1
InChI:
InChI=1S/C3H2BrNS/c4-3-5-1-2-6-3/h1-2H
InChIKey:
RXNZFHIEDZEUQM-UHFFFAOYSA-N

Cite this record

CBID:21406 http://www.chembase.cn/molecule-21406.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1,3-thiazole
IUPAC Traditional name
thiazole, 2-bromo-
Synonyms
2-Bromo-1,3-thiazole
2-Bromothiazole
2-Bromo-1,3-thiazole
NSC 91532
2-Bromothiazole
2-溴噻唑
CAS Number
3034-53-5
EC Number
221-229-4
MDL Number
MFCD00005316
Beilstein Number
105724
PubChem SID
24849873
160984713
PubChem CID
76430

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6960974  LogD (pH = 7.4) 1.6961056 
Log P 1.6961057  Molar Refractivity 28.8912 cm3
Polarizability 11.275743 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Brown Oil expand Show data source
Boiling Point
170.5-171.5°C expand Show data source
171 °C(lit.) expand Show data source
171°C expand Show data source
171°C expand Show data source
70-71°C/20mm expand Show data source
Flash Point
152.6 °F expand Show data source
63°C(145°F) expand Show data source
67 °C expand Show data source
67°C expand Show data source
Density
1.82 g/mL at 25 °C(lit.) expand Show data source
1.820 expand Show data source
1.836 expand Show data source
Refractive Index
1.5930 expand Show data source
n20/D 1.593(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT, FLAMMABLE expand Show data source
Irritant/Light Sensitive/Keep Cold 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
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
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C3H2BrNS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05224233 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 160474 external link
Application
Aryl halide used to N-arylate 5- and 7-azaindoles.1 Copper-catalyzed cyanation provides 2-cyanothiazole.2
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - B688160 external link
2-Bromothiazole is a heterocyclic S compound to induce base-pair substitution and having mutagenic activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Voogd, C.E., et al.: Mutation Research, Genetic Toxicology Testing, 118, 153 (1983)
  • • 2-Lithiothiazole can be obtained by direct lithiation of thiazole or, more conveniently, by exchange with 2-bromothiazole using n-BuLi: J. Org. Chem., 53, 1748 (1988). It behaves as a valuable formyl anion equivalent, and as such has been applied, mainly by Dondoni's group, in the syntheses of a variety of products; see, e.g.: Tetrahedron Lett., 34, 7319, 7323, 7327 (1993). See also 2-(Trimethylsilyl)thiazole, B21903. Reaction of 2-lithiothiazole with nitrones gives ɑ-aminoaldehydes: Tetrahedron Lett., 33, 4221 (1992); stereocontrolled addition to C-galacto-pyranosylnitrone has been used in syntheses of destomic acid, a component of the antibiotics destomycin and hygromycin, and of lincosamine, the sugar component of the anticancer antibiotic lincomycin: Synlett, 78 (1993). For applications of 2-lithiothiazole in the synthesis of the aza-sugar (+)-galactostsin, see: J. Org. Chem., 60, 4749 (1995). The Thiazole Aldehyde Synthesis has been reviewed by Dondoni: Synthesis, 1681 (1998).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle