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3034-55-7 molecular structure
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5-bromo-1,3-thiazole

ChemBase ID: 64164
Molecular Formular: C3H2BrNS
Molecular Mass: 164.02368
Monoisotopic Mass: 162.90913207
SMILES and InChIs

SMILES:
s1c(cnc1)Br
Canonical SMILES:
Brc1cncs1
InChI:
InChI=1S/C3H2BrNS/c4-3-1-5-2-6-3/h1-2H
InChIKey:
DWUPYMSVAPQXMS-UHFFFAOYSA-N

Cite this record

CBID:64164 http://www.chembase.cn/molecule-64164.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1,3-thiazole
IUPAC Traditional name
5-bromo-1,3-thiazole
Synonyms
5-Bromothiazole
5-Bromo-1,3-thiazole
5-Bromothiazole
5-溴噻唑
CAS Number
3034-55-7
MDL Number
MFCD07787394
PubChem SID
24883201
162029903
PubChem CID
546059

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5667733  LogD (pH = 7.4) 1.566787 
Log P 1.5667872  Molar Refractivity 28.0491 cm3
Polarizability 11.230097 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)
Boiling Point
80-81°C/18mm expand Show data source
Flash Point
168.8 °F expand Show data source
76 °C expand Show data source
76.7°C expand Show data source
Density
1.835 expand Show data source
1.835 at 25 °C expand Show data source
Refractive Index
1.5955 expand Show data source
n20/D 1.5955 expand Show data source
Storage Warning
Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold expand Show data source
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
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41-43 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H317-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C3H2BrNS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 642517 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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