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Basic Information
CAS No.: 61695-74-7
Name: 1-pyrenyloxirane
Article Data: 2
Molecular Structure:
Molecular Structure of 61695-74-7 (1-pyrenyloxirane)
Formula: C18H12 O
Molecular Weight: 244.293
Synonyms: Oxirane,1-pyrenyl- (9CI); Oxirane, 1-pyrenyl-, (?à)-; 1-Oxiranylpyrene; 1-Pyrenyloxirane; NSC 289903
Density: 1.349g/cm3
Melting Point: 67-68 °C(Solv: ethanol (64-17-5))
Boiling Point: 452.4°C at 760 mmHg
Flash Point: 215.1°C
Safety: Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 12.53000
LogP: 4.65530
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Chemistry

Product Name: 1-Oxiranylpyrene (CAS NO.61695-74-7)


Molecular Formula: C18H12O
Molecular Weight: 244.30g/mol
Mol File: 61695-74-7.mol
Boiling point: 452.4 °C at 760 mmHg
Flash Point: 215.1 °C
Density: 1.349 g/cm3
Surface Tension: 68.3 dyne/cm
Enthalpy of Vaporization: 68.43 kJ/mol
Vapour Pressure: 6.01E-08 mmHg at 25°C
XLogP3-AA: 4.5
H-Bond Donor: 0
H-Bond Acceptor: 1
Structure Descriptors of 1-Oxiranylpyrene (CAS NO.61695-74-7):
  IUPAC Name: 2-pyren-1-yloxirane
  Canonical SMILES: C1C(O1)C2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2
  InChI: InChI=1S/C18H12O/c1-2-11-4-5-13-6-8-14(16-10-19-16)15-9-7-12(3-1)17(11)18(13)15/h1-9,16H,10H2 
  InChIKey: SWMBSMJCJWZRNR-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mmo-sat 100 pmol/plate

     CNREA8    Cancer Research. 40 (1980),642.
2.    

dnd-omi 27 µmol/L

     CNREA8    Cancer Research. 38 (1978),3247.
3.    

msc-ham:lng 100 µg/L

     IJCNAW    International Journal of Cancer. 24 (1979),203.
4.    

dnd-mam:lym 1790 µmol/L

     BBRCA9    Biochemical and Biophysical Research Communications. 82 (1978),929.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 1-Oxiranylpyrene , its CAS NO. is 61695-74-7, the synonyms are 1-Pyrenyloxirane ; 5-17-02-00469 (Beilstein Handbook Reference) ; BRN 1379195 ; Pyrene, 1-epoxyethyl- ; Oxirane, 1-pyrenyl- .