Home > Compound List > Compound details
3884-34-2 molecular structure
click picture or here to close

4-(4-bromophenyl)-1,3-thiazol-2-ol

ChemBase ID: 141239
Molecular Formular: C9H6BrNOS
Molecular Mass: 256.11904
Monoisotopic Mass: 254.93534682
SMILES and InChIs

SMILES:
c1cc(ccc1c1csc(n1)O)Br
Canonical SMILES:
Brc1ccc(cc1)c1csc(n1)O
InChI:
InChI=1S/C9H6BrNOS/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
InChIKey:
DEOWCFMGCQNWDK-UHFFFAOYSA-N

Cite this record

CBID:141239 http://www.chembase.cn/molecule-141239.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromophenyl)-1,3-thiazol-2-ol
IUPAC Traditional name
4-(4-bromophenyl)-1,3-thiazol-2-ol
Synonyms
4-(4-Bromophenyl)-2-thiazolol
4-(4-Bromophenyl)-2-hydroxythiazole
4-(4-溴苯基)-2-羟基噻唑
CAS Number
3884-34-2
MDL Number
MFCD02250971
PubChem SID
162235474
PubChem CID
2761360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
688126 external link Add to cart Please log in.
Data Source Data ID
PubChem 2761360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 3.814271  LogD (pH = 7.4) 3.7933104 
Log P 3.8145516  Molar Refractivity 55.1076 cm3
Polarizability 22.442276 Å3 Polar Surface Area 33.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 8.684168  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
249-253 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C9H6BrNOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 688126 external link
Packaging
5 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