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Home> Encyclopedia > Hot Product Listed 5   > 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-o...
111-62-6 structure

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-7-[[2-[(trifluoromethyl)thio]acetyl]amino]-,sodium salt (1:1), (6R,7R)-

CAS No.:111-62-6
Molecular Weight:310.51452
Molecular Formula:C22H22CLN2NAO6S (isomer)
Names and Identifiers
Synonyms

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-7-[[[(trifluoromethyl)thio]acetyl]amino]-,monosodium salt, (6R,7R)- (9CI) 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-7-[[[(trifluoromethyl)thio]acetyl]amino]-,monosodium salt, (6R-trans)- 8NJ5RWV39D cefazaflur sodium cefazaflur sodium (usan) D03422 HE348096 SCHEMBL192567 SKF 59962 skf-59962

Inchi
InChI=1/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+
InChkey
LVGKNOAMLMIIKO-QXMHVHEDSA-N
Canonical Smiles
CCCCCCCCC=CCCCCCCCC(=O)OCC
Isomers Smiles
CCCCCCCC/C=C/CCCCCCCC(=O)OCC
Properties
Melting Point
−32 °C(lit.)
Boiling Point
445.8°Cat760mmHg
Vapour
3.67E-06mmHg at 25°C
Refractive Index
1.449-1.453
Flash Point
100.7°C
HS Code
2916150000
Safety and Handling
Safety Statements
S22;S24/25
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:310.51452g/mol
  • Molecular Formula:C22H22CLN2NAO6S
  • Exact Mass:310.28718
  • Monoisotopic Mass:310.28718
  • Complexity:258
  • Rotatable Bond Count:17
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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