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Home> Encyclopedia > Hot Product Listed 5   > 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopr...
352535-85-4 structure

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester,(6R-trans)- (9CI)

Iupac Name:(2-chloro-6-fluoro-3-methylphenyl)boronic acid
CAS No.:352535-85-4
EINECS(EC#): 261-070-8
Molecular Weight:188.389
Molecular Formula:C10H14N5O7P (isomer)
Names and Identifiers
Synonyms

(6r,6beta)-7alpha-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (2,2-dimethyl-1-oxopropoxy)methyl ester (6R,7R)-(pivaloyloxy)methyl 7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-3-methyl-8-oxo-, hydroxymethyl ester pivalate (ester) (8CI) Methanediol,7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylatepivalate (ester) (8CI) Pivalic acid, hydroxymethyl ester 7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate(8CI)

Inchi
InChI=1S/C7H7BClFO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3,11-12H,1H3
InChkey
FOZVMQJCNIKFOB-UHFFFAOYSA-N
Canonical Smiles
B(C1=C(C=CC(=C1Cl)C)F)(O)O
Properties
Density
1.85
Melting Point
150-154 °C(lit.)
Boiling Point
619.2°C at 760 mmHg
Refractive Index
1.528
Flash Point
237.2 °C
HS Code
2931900090
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:188.389g/mol
  • Molecular Formula:C10H14N5O7P
  • Compound Is Canonicalized:True
  • Exact Mass:188.021
  • Monoisotopic Mass:188.021
  • Complexity:158
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:40.5A^2
  • Heavy Atom Count:12
  • 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: AAADcYJgMQAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoGQIACAAADAKAGCgyAIAAAACA AiBCAAACAAAgBAAIiAAAAogIICKBExCAIAAggAAIiAcAgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAA AA==
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  • Tel:86-755-33239182
  • Fax:86-755-33233381
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