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Home> Hot Product Listed 6   > 6-CHLORO-4,7-DIMETHOXY-2(3H)-BENZOTHIAZOLONE
112-06-1 structure

6-CHLORO-4,7-DIMETHOXY-2(3H)-BENZOTHIAZOLONE

Iupac Name:heptyl acetate
CAS No.:112-06-1
Molecular Weight:158.241
Molecular Formula:C7H2BRCLN2O2S (isomer)
Names and Identifiers
Synonyms

6-chloro-4,7-dimethoxy-2-hydroxybenzothiazole 6-chloro-4,7-dimethoxybenzo[d]thiazol-2(3h)-one KB-3356383 ZINC14985092

Inchi
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
InChkey
ZCZSIDMEHXZRLG-UHFFFAOYSA-N
Canonical Smiles
CCCCCCCOC(=O)C
Properties
Melting Point
?50 °C
Vapour
0.51mmHg at 25°C
Refractive Index
n20/D 1.414
HS Code
2915390090
Safety and Handling
Risk Statements
38
Safety Statements
15
PackingGroup
Z01
Transport
无资料 
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:158.241g/mol
  • Molecular Formula:C7H2BRCLN2O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.9
  • Exact Mass:158.131
  • Monoisotopic Mass:158.131
  • Complexity:99.7
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAI AACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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