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Benzenepropanoic acid, 2-chloro-4-fluoro-β-oxo-, ethyl ester structure
Benzenepropanoic acid, 2-chloro-4-fluoro-β-oxo-, ethyl ester structure

Benzenepropanoic acid, 2-chloro-4-fluoro-β-oxo-, ethyl ester

Iupac Name:hexafluoroarsenic(1-); rubidium(1+)
CAS No.: 43023-95-6
Molecular Weight:274.379819
Modify Date.: 2021-12-18 00:44
1. Names and Identifiers
1.1 Name
Benzenepropanoic acid, 2-chloro-4-fluoro-β-oxo-, ethyl ester
1.2 Synonyms

ethyl 2-chloro-(p-fluoro)-benzoylacetate Ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate Ethyl 3-(2-chloro-4-fluoro-phenyl)-3-oxo-propionate

1.3 CAS No.
43023-95-6
1.4 CID
14205728
1.5 Molecular Formula
C62H119NO5 (isomer)
1.6 Inchi
InChI=1S/AsF6.Rb/c2-1(3,4,5,6)7;/q-1;+1
1.7 InChkey
FDUSNUSHTOTAKN-UHFFFAOYSA-N
1.8 Canonical Smiles
F[As-](F)(F)(F)(F)F.[Rb+]
1.9 Isomers Smiles
F[As-](F)(F)(F)(F)F.[Rb+]
2. Properties
3.1 Boiling point
393.9±37.0 °C(Predicted)
3.1 Precise Quality
273.82400
3.1 logP
2.14040
3.1 pKa
9.82±0.48(Predicted)
3. Safety and Handling
4.1 Risk Statements
R23/25
4.1 Safety Statements
20/21-28-45
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 RIDADR
1557
4. 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

5. Computational chemical data
  • Molecular Weight: 274.379819g/mol
  • Molecular Formula: C62H119NO5
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 273.823803
  • Monoisotopic Mass: 273.823803
  • Complexity: 62.7
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 0
  • Heavy Atom Count: 8
  • 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: 2
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Arsenate(1-),hexafluoro-, rubidium (9CI)
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RUBIDIUM HEXAFLUOROARSENATE
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