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57516-16-2 molecular structure
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2-bromo-4-phenyl-1,3-thiazole

ChemBase ID: 118085
Molecular Formular: C9H6BrNS
Molecular Mass: 240.11964
Monoisotopic Mass: 238.9404322
SMILES and InChIs

SMILES:
n1c(scc1c1ccccc1)Br
Canonical SMILES:
Brc1scc(n1)c1ccccc1
InChI:
InChI=1S/C9H6BrNS/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H
InChIKey:
WUZLTINVLOBXQS-UHFFFAOYSA-N

Cite this record

CBID:118085 http://www.chembase.cn/molecule-118085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-phenyl-1,3-thiazole
IUPAC Traditional name
2-bromo-4-phenyl-1,3-thiazole
Synonyms
2-bromo-4-phenyl-1,3-thiazole
2-bromo-4-phenylthiazole
2-Bromo-4-phenylthiazole
2-溴-4-苯基噻唑
CAS Number
57516-16-2
MDL Number
MFCD09746507
PubChem SID
162099203
PubChem CID
9921106

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7291806  LogD (pH = 7.4) 3.7291813 
Log P 3.7291813  Molar Refractivity 53.6554 cm3
Polarizability 21.86106 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)
Melting Point
55-59 °C expand Show data source
Partition Coefficient
3.558 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280-P301 + P310-P305 + P351 + P338 expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H6BrNS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 719617 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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