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67748-61-2 molecular structure
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1,3-benzothiazole-2-carbonyl chloride

ChemBase ID: 22319
Molecular Formular: C8H4ClNOS
Molecular Mass: 197.64146
Monoisotopic Mass: 196.97021243
SMILES and InChIs

SMILES:
C(=O)(c1sc2c(n1)cccc2)Cl
Canonical SMILES:
ClC(=O)c1nc2c(s1)cccc2
InChI:
InChI=1S/C8H4ClNOS/c9-7(11)8-10-5-3-1-2-4-6(5)12-8/h1-4H
InChIKey:
AOIGQLLPWDXVGB-UHFFFAOYSA-N

Cite this record

CBID:22319 http://www.chembase.cn/molecule-22319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-benzothiazole-2-carbonyl chloride
IUPAC Traditional name
1,3-benzothiazole-2-carbonyl chloride
Synonyms
Benzothiazole-2-carbonyl chloride
1,3-Benzothiazole-2-carbonyl chloride
Benzothiazole-2-carbonyl chloride
苯并噻唑-2-羰酰氯
CAS Number
67748-61-2
EC Number
000-000-0
MDL Number
MFCD03659697
Beilstein Number
130990
PubChem SID
160985626
PubChem CID
2776254

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6819289  LogD (pH = 7.4) 2.681929 
Log P 2.681929  Molar Refractivity 47.7206 cm3
Polarizability 19.415043 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-115°C expand Show data source
113-115°C expand Show data source
114-118 °C expand Show data source
180(dec.)°C expand Show data source
Partition Coefficient
2.27 expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT, CORROSIVE expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3261 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
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
20/21/22-36 expand Show data source
34 expand Show data source
Safety Statements
26-45-36/37/39 expand Show data source
7/9-22-24/25-26-36/37-38-51 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H312-H319-H332 expand Show data source
H314 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Purity
90% expand Show data source
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C8H4ClNOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708178 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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