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Home> Hot Product Listed 2   > 2H-1,4-Benzothiazin-3(4H)-one,6-amino-
50-81-7 structure

2H-1,4-Benzothiazin-3(4H)-one,6-amino-

CAS No.:50-81-7
Molecular Weight:176.12412
Molecular Formula:C10H15BRCL2O (isomer)
Names and Identifiers
Synonyms

6-Amino-2H-benzo[b][1,4]thiazin-3(4H)-one 6-Amino-4-2H-benzo[1,4]thiazin-3(4H)-one 6-Amino-4H-benzo[1,4]thiazin-3-one

Inchi
InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
InChkey
CIWBSHSKHKDKBQ-UHFFFAOYSA-N
Canonical Smiles
C(C(C1C(=O)C(=C(O1)O)O)O)O
Isomers Smiles
C([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O
Properties
Melting Point
190-192℃
Boiling Point
370.3°Cat760mmHg
Refractive Index
1.711
Flash Point
227.7°C
Alpha
20.5 o (C=10,H2O)
HS Code
29362700
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S24/25
Hazard Note
H226; H319
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:176.12412g/mol
  • Molecular Formula:C10H15BRCL2O
  • XLogP3-AA:_1.8
  • Exact Mass:176.032088
  • Monoisotopic Mass:176.032088
  • Complexity:232
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:107
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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