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1-tert-butyl-5H-oxazolo[3,4-a]quinolin-3-one structure
1-tert-butyl-5H-oxazolo[3,4-a]quinolin-3-one structure

1-tert-butyl-5H-oxazolo[3,4-a]quinolin-3-one

Iupac Name:1-ethyl-4-fluorobenzene
CAS No.:459-47-2
Molecular Weight:124.158
1. Names and Identifiers
1.1 Name
1-tert-butyl-5H-oxazolo[3,4-a]quinolin-3-one
1.2 Synonyms

1-tert-Butyl-5H-oxazolo[3,4-a]quinolin-3-one

1.3 CAS No.
459-47-2
1.4 CID
136303
1.5 Molecular Formula
C22H25N5O5 (isomer)
1.6 Inchi
InChI=1S/C8H9F/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3
1.7 InChkey
BLDNWXVISIXWKZ-UHFFFAOYSA-N
1.8 Canonical Smiles
CCC1=CC=C(C=C1)F
1.9 Isomers Smiles
CCC1=CC=C(C=C1)F
2. Properties
3.1 Vapour
7.26mmHg at 25°C
3.2 Refractive Index
1.471
3. Safety and Handling
4.1 Risk Statements
R10
4.2 Safety Statements
S23;S24/25
4.3 HazardClass
3
4.3 PackingGroup
III
4.4 Transport
1993
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:124.158g/mol
  • Molecular Formula:C22H25N5O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:124.068828449
  • Monoisotopic Mass:124.068828449
  • Complexity:72.6
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:0
  • Heavy Atom Count:9
  • 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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4-Ethyl(fluorobenzene)
  • Purity:99%Packing: 200kg/bag FOB
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