Home > Compound List > Compound details
34259-99-9 molecular structure
click picture or here to close

4-bromo-1,3-thiazole

ChemBase ID: 51710
Molecular Formular: C3H2BrNS
Molecular Mass: 164.02368
Monoisotopic Mass: 162.90913207
SMILES and InChIs

SMILES:
s1cnc(c1)Br
Canonical SMILES:
Brc1cscn1
InChI:
InChI=1S/C3H2BrNS/c4-3-1-6-2-5-3/h1-2H
InChIKey:
VDTIGYKLTROQAH-UHFFFAOYSA-N

Cite this record

CBID:51710 http://www.chembase.cn/molecule-51710.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1,3-thiazole
IUPAC Traditional name
4-bromo-1,3-thiazole
Synonyms
4-Bromothiazole
4-Bromo-1,3-thiazole
4-Bromothiazole
4-溴噻唑
CAS Number
34259-99-9
MDL Number
MFCD03095449
MFCD06657592
PubChem SID
162056473
PubChem CID
2763218

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.606307  LogD (pH = 7.4) 1.6063131 
Log P 1.6063132  Molar Refractivity 29.7314 cm3
Polarizability 11.245435 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)
Flash Point
101 °C expand Show data source
213.8 °F expand Show data source
Density
1.839 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.602 expand Show data source
Hydrophobicity(logP)
1.398 expand Show data source
Storage Warning
Harmful/Irritant/Corrosive/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 expand Show data source
Safety Statements
26-39 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-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
97% 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 - 697907 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle