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39565-00-9 structure

Iupac Name:1-(5-nitrothiophen-2-yl)ethanone
CAS No.:39565-00-9
Molecular Weight:171.1738
Molecular Formula:C19H20N8O5 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C6H5NO3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3
InChkey
CMXUIQITENCDHH-UHFFFAOYSA-N
Canonical Smiles
CC(=O)C1=CC=C(S1)[N+](=O)[O-]
Properties
Density
1.3
Melting Point
107-108°C
Refractive Index
1.589
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S22;S36/37
HazardClass
6.1
PackingGroup
III
Transport
UN2811
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:171.1738g/mol
  • Molecular Formula:C19H20N8O5
  • Exact Mass:170.999014
  • Monoisotopic Mass:170.999014
  • Complexity:189
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:91.1
  • 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
 
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