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77470-53-2 molecular structure
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4-(chloromethyl)-2-methyl-1,3-thiazole hydrochloride

ChemBase ID: 64099
Molecular Formular: C5H7Cl2NS
Molecular Mass: 184.08678
Monoisotopic Mass: 182.96762559
SMILES and InChIs

SMILES:
n1c(csc1C)CCl.Cl
Canonical SMILES:
Cc1nc(cs1)CCl.Cl
InChI:
InChI=1S/C5H6ClNS.ClH/c1-4-7-5(2-6)3-8-4;/h3H,2H2,1H3;1H
InChIKey:
YGKDISJLDVGNOR-UHFFFAOYSA-N

Cite this record

CBID:64099 http://www.chembase.cn/molecule-64099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)-2-methyl-1,3-thiazole hydrochloride
IUPAC Traditional name
4-(chloromethyl)-2-methyl-1,3-thiazole hydrochloride
Synonyms
4-(Chloromethyl)-2-methythiazole Hydrochloride
2-Methyl-4-(chloromethyl)thiazole Hydrochloride
4-Chloromethyl-2-methyl-1,3-thiazole, Hydrochloride
4-(Chloromethyl)-2-methylthiazole hydrochloride
4-(Chloromethyl)-2-methyl-1,3-thiazole hydrochloride
4-Chloromethyl-2-methylthiazole hydrochloride
4-氯甲基-2-甲基噻唑.盐酸盐
CAS Number
77470-53-2
MDL Number
MFCD00067725
Beilstein Number
108603
PubChem SID
162029838
PubChem CID
2734203

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4228355  LogD (pH = 7.4) 1.4238049 
Log P 1.4238173  Molar Refractivity 35.0518 cm3
Polarizability 13.589625 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)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Light Pink Solid expand Show data source
Melting Point
135-138°C expand Show data source
166-168°C expand Show data source
ca 165°C dec. expand Show data source
Hydrophobicity(logP)
1.547 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Corrosive/Lachrymatory/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
TECH expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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