6-Isothiocyanatobenzo[a]pyrene
Basic information
- CAS
152832-13-8- Standard SMILES
S=C=Nc1c2ccccc2c2ccc3cccc4ccc1c2c43- InChIKey
ZAZCYCBTCXZZQX-UHFFFAOYSA-N- Molecular formula
- C21H11NS
- Average molar mass
- 309.4 g/mol
- Monoisotopic mass
- 309.06122053
Names & identifiers
- Preferred name
- 6-Isothiocyanatobenzo[a]pyrene
- IUPAC
- 6-isothiocyanatobenzo[a]pyrene
- English name
- 6-Benzo[a]pyrenylisothiocyanate
- Molecular formula
- C21H11NS
- Molecular weight
- 309.38
Names & synonyms
6-isothiocyanatobenzo[a]pyrene152832-13-86-Benzo(a)pyrenyl isothiocyanateSHJ3H8PGF46-BENZO[A]PYRENYLISOTHIOCYANATE6-Benzo(a)pyrenylisothiocyanate6-ISOTHIOCYANATOBENZO(A)PYRENE6-BENZO[A]PYRENYL ISOTHIOCYANATECCRIS 6854UNII-SHJ3H8PGF4DTXSID301651366-Isothiocyanatobenzo[pqr]tetraphene
Show more names
Benzo[a]pyrene, 6-isothiocyanato- (9CI)
ISOTHIOCYANATOBENZO(A)PYRENE, 6-BENZO(A)PYRENE, 6-ISOTHIOCYANATO-
Database identifiers
- CAS
152832-13-8- PubChem CID
- 154659
- DTXSID
DTXSID30165136- UNII
- SHJ3H8PGF4
- Nikkaji
- J678.503D
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 510
Physicochemical properties
- FDA UNII
- 3 H8PGF4 · SHJ3H8PGF4
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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