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4175-76-2 molecular structure
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2,4-dichloro-1,3-thiazole

ChemBase ID: 43808
Molecular Formular: C3HCl2NS
Molecular Mass: 154.01774
Monoisotopic Mass: 152.9206754
SMILES and InChIs

SMILES:
n1c(scc1Cl)Cl
Canonical SMILES:
Clc1scc(n1)Cl
InChI:
InChI=1S/C3HCl2NS/c4-2-1-7-3(5)6-2/h1H
InChIKey:
ICETWLGKJXCIDX-UHFFFAOYSA-N

Cite this record

CBID:43808 http://www.chembase.cn/molecule-43808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-1,3-thiazole
IUPAC Traditional name
2,4-dichloro-1,3-thiazole
Synonyms
2,4-Dichlorothiazole
2,4-Dichloro-1,3-thiazole
CAS Number
4175-76-2
MDL Number
MFCD08691358
PubChem SID
162048571
PubChem CID
12333155

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3702748  LogD (pH = 7.4) 2.3702748 
Log P 2.3702748  Molar Refractivity 32.1584 cm3
Polarizability 12.242207 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)
Melting Point
43 - 45°C expand Show data source
LMS °C expand Show data source
Hydrophobicity(logP)
1.979 expand Show data source
Storage Condition
Store under N2 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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