CAS 17088-21-0 1-Ethenylpyrene (HCID 146322)

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Basic information

CAS: 17088-21-0
Standard SMILES: C=Cc1ccc2ccc3cccc4ccc1c2c34
InChIKey: WPMHMYHJGDAHKX-UHFFFAOYSA-N
Molecular formula: C18H12
Average molar mass: 228.3 g/mol
Monoisotopic mass: 228.09390038

Names & identifiers

Preferred name: 1-Ethenylpyrene
IUPAC: 1-ethenylpyrene
English name: 1-vinylpyrene
Molecular formula: C18H12
Molecular weight: 228.29

Names & synonyms

1-Vinylpyrene1-Ethenylpyrene17088-21-03-VinylpyrenePyrene, 1-ethenyl-Pyrene, 3-vinyl-B8HS8V7NH6DTXSID90168961RefChem:77332DTXCID3091452C18H12Pyrene, ethenyl-

Show more names

Pyrene, 1-ethenyl

CCRIS 4257WPMHMYHJGDAHKX-UHFFFAOYSA-NVINYLPYRENE, 1-UNII-B8HS8V7NH6SCHEMBL64873orb1819097orb2900503SCHEMBL1032487

Database identifiers

CAS: 17088-21-0
PubChem CID: 146322
DTXSID: DTXSID90168961
UNII: B8HS8V7NH6
Nikkaji: J78.799J

Properties

Computed structural properties

XLogP: 5.8
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 331

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 87 · 87-89 °C
Boiling point: 305.1 °C · 305.1°C (rough estimate)
Density: 1.1209 · 1.1209 (estimate)
refractive index: 1.55 · 1.5500 (estimate)
form: Solid
color: White to off-white
FDA UNII: 8 HS8V7NH6 · B8HS8V7NH6

Chemistry & industry

Applications

Uses1-Ethenylpyrene (1-Vinylpyrene) is an anti-chemical carcinogen that inhibits the formation of skin tumors initiated by either DMBA (HY-W011845) or Benzo[a]pyrene (HY-107377)[1].