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37859-43-1 molecular structure
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2-(chloromethyl)-1,3-benzothiazole

ChemBase ID: 40589
Molecular Formular: C8H6ClNS
Molecular Mass: 183.65794
Monoisotopic Mass: 182.99094788
SMILES and InChIs

SMILES:
n1c(sc2c1cccc2)CCl
Canonical SMILES:
ClCc1nc2c(s1)cccc2
InChI:
InChI=1S/C8H6ClNS/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
InChIKey:
SERUZNHRWBXDOX-UHFFFAOYSA-N

Cite this record

CBID:40589 http://www.chembase.cn/molecule-40589.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-1,3-benzothiazole
IUPAC Traditional name
2-(chloromethyl)-1,3-benzothiazole
Synonyms
2-(Chloromethyl)-1,3-benzothiazole
2-(Chloromethyl)benzothiazole
CAS Number
37859-43-1
MDL Number
MFCD05664944
Beilstein Number
120805
PubChem SID
162045352
PubChem CID
304978

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7738297  LogD (pH = 7.4) 2.7738798 
Log P 2.7738802  Molar Refractivity 46.3226 cm3
Polarizability 19.27709 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)
Boiling Point
102 °C @ 0 mBar expand Show data source
102°C/0.5mm expand Show data source
Storage Condition
Store under N2 at 4°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41-43 expand Show data source
Safety Statements
26-36/37-39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H317-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
>95% expand Show data source
≥97% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H6ClNS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 726044 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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