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615-20-3 molecular structure
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2-chloro-1,3-benzothiazole

ChemBase ID: 69568
Molecular Formular: C7H4ClNS
Molecular Mass: 169.63136
Monoisotopic Mass: 168.97529781
SMILES and InChIs

SMILES:
s1c(nc2c1cccc2)Cl
Canonical SMILES:
Clc1nc2c(s1)cccc2
InChI:
InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
InChIKey:
BSQLQMLFTHJVKS-UHFFFAOYSA-N

Cite this record

CBID:69568 http://www.chembase.cn/molecule-69568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,3-benzothiazole
IUPAC Traditional name
benzothiazole, 2-chloro-
Synonyms
2-Chlorobenzothiazole
2-Chloro-1,3-benzothiazole 99%
2-Chlorobenzothiazole
2-氯苯并噻唑
CAS Number
615-20-3
EC Number
210-415-0
MDL Number
MFCD00005776
Beilstein Number
116316
PubChem SID
162035294
24850216
PubChem CID
11987

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.027484  LogD (pH = 7.4) 3.027486 
Log P 3.027486  Molar Refractivity 42.1546 cm3
Polarizability 17.604786 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
21-23 °C(lit.) expand Show data source
21-23°C expand Show data source
30-33°C expand Show data source
Boiling Point
141 °C/30 mmHg(lit.) expand Show data source
141°C/30mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Density
1.303 expand Show data source
1.303 g/mL at 25 °C(lit.) expand Show data source
1.370 expand Show data source
Refractive Index
1.6370 expand Show data source
1.638 expand Show data source
n20/D 1.637(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
DL3150000 expand Show data source
European Hazard Symbols
X 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 expand Show data source
Safety Statements
23-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C7H4ClNS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 167576 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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