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2103-98-2 molecular structure
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4-(4-chlorophenyl)-1,3-thiazol-2-ol

ChemBase ID: 141148
Molecular Formular: C9H6ClNOS
Molecular Mass: 211.66804
Monoisotopic Mass: 210.9858625
SMILES and InChIs

SMILES:
c1cc(ccc1c1csc(n1)O)Cl
Canonical SMILES:
Clc1ccc(cc1)c1csc(n1)O
InChI:
InChI=1S/C9H6ClNOS/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
InChIKey:
XODFWCAVOQHJFC-UHFFFAOYSA-N

Cite this record

CBID:141148 http://www.chembase.cn/molecule-141148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chlorophenyl)-1,3-thiazol-2-ol
IUPAC Traditional name
4-(4-chlorophenyl)-1,3-thiazol-2-ol
Synonyms
4-(4-chlorophenyl)-1,3-thiazol-2-ol
4-(4-Chlorophenyl)-2-thiazolol
4-(4-Chlorophenyl)-2-hydroxythiazole
4-(4-氯苯基)-2-噻唑醇
4-(4-氯苯基)-2-羟基噻唑
CAS Number
2103-98-2
MDL Number
MFCD02089965
PubChem SID
162235383
PubChem CID
244634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 244634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.684739  H Acceptors
H Donor LogD (pH = 5.5) 3.6495633 
LogD (pH = 7.4) 3.6286294  Log P 3.6498437 
Molar Refractivity 52.2896 cm3 Polarizability 21.534172 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
218 - 220°C expand Show data source
222-226 °C expand Show data source
Hydrophobicity(logP)
3.668 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
26-36/37/39 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
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H6ClNOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 688134 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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