Home > Compound List > Compound details
54016-70-5 molecular structure
click picture or here to close

3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium bromide

ChemBase ID: 151665
Molecular Formular: C8H14BrNOS
Molecular Mass: 252.17186
Monoisotopic Mass: 250.99794707
SMILES and InChIs

SMILES:
CC[n+]1csc(c1C)CCO.[Br-]
Canonical SMILES:
OCCc1sc[n+](c1C)CC.[Br-]
InChI:
InChI=1S/C8H14NOS.BrH/c1-3-9-6-11-8(4-5-10)7(9)2;/h6,10H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKey:
BDQRQMLWZJQQKS-UHFFFAOYSA-M

Cite this record

CBID:151665 http://www.chembase.cn/molecule-151665.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium bromide
IUPAC Traditional name
3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium bromide
Synonyms
3-Ethyl-5-(2-hydroxyethyl)-4-methylthiazolium Bromide
3-Ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide
3-Ethyl-5-(2-hydroxyethyl)-4-methylthiazoliumbromide
3-乙基-5-(2-羟乙基)-4-甲基噻唑溴化物
CAS Number
54016-70-5
EC Number
258-925-2
MDL Number
MFCD00040549
Beilstein Number
4165775
PubChem SID
162245815
24859942
24845682
PubChem CID
9964923

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.5079365  H Acceptors
H Donor LogD (pH = 5.5) -2.7226229 
LogD (pH = 7.4) -2.7226229  Log P -2.7226229 
Molar Refractivity 47.2331 cm3 Polarizability 17.953043 Å3
Polar Surface Area 24.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81-87°C expand Show data source
82-87 °C expand Show data source
82-87 °C(lit.) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% expand Show data source
≥99.0% (AT) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤0.5% water expand Show data source
Empirical Formula (Hill Notation)
C8H14BrNOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 331244 external link
Packaging
25 g in glass bottle
Sigma Aldrich - 04122 external link
Other Notes
Catalyst for the addition of aromatic and heterocyclic aldehydes to α,β-unsaturated nitriles, esters and ketones1,2
Toronto Research Chemicals - E678850 external link
3-Ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide is used in the novel synthesis of benzoin catalyzed by thiazolium salts.

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