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Home> Encyclopedia > Hot Product Listed 6   > 6-Benzothiazolethiol,5-chloro-
5536-17-4 structure

6-Benzothiazolethiol,5-chloro-

CAS No.:5536-17-4
Molecular Weight:267.24132
Molecular Formula:C12H14N4O2 (isomer)
Names and Identifiers
Synonyms

5-chloro-1,3-benzothiazole-6-thiol 6-benzo[d]thiazolethiol,5-chloro- 6-benzothiazolethiol, 5-chloro- 6-benzothiazolethiol, 5-chloro- (7ci) 6-Benzothiazolethiol,5-chloro-(7CI) HE287500 HE408395 KB-292045 ZINC45237149

Inchi
InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(16)1-19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1
Canonical Smiles
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O
Properties
Melting Point
260-265 °C (dec.)
Refractive Index
1.907
HS Code
29349990
Safety and Handling
Risk Statements
R63
Safety Statements
36/37-36-26
HazardClass
6.1(a)
Hazard Note
H361
PackingGroup
II
Transport
2811
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:267.24132g/mol
  • Molecular Formula:C12H14N4O2
  • XLogP3-AA:_1.1
  • Exact Mass:267.096754
  • Monoisotopic Mass:267.096754
  • Complexity:335
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:140
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:4
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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