Basic information
- CAS
42978-42-7- Standard SMILES
O=C(OCc1c2ccccc2c2ccc3cccc4ccc1c2c43)c1ccccc1- InChIKey
MEGZLHDPOVJNPI-UHFFFAOYSA-N- Molecular formula
- C28H18O2
- Average molar mass
- 386.4 g/mol
- Monoisotopic mass
- 386.13067981
Names & identifiers
- Preferred name
- BENZO(a)PYRENE, 6-BENZOYLOXYMETHYL-
- IUPAC
- benzo[b]pyren-6-ylmethyl benzoate
- English name
- 6-BENZOYLOXYMETHYLBENZO(A)PYRENE
- Molecular formula
- C28H18O2
- Molecular weight
- 386.44
Names & synonyms
42978-42-76-Benzoyloxymethylbenzo(a)pyreneBENZO(a)PYRENE, 6-BENZOYLOXYMETHYL-6-BENZOYLOXYMETHYLBENZO[A]PYRENEBRN 2483705DTXSID80195600(Benzo[pqr]tetraphen-6-yl)methyl benzoateBenzo[a]pyrene-6-methanol, benzoate (9CI)
Database identifiers
- CAS
42978-42-7- PubChem CID
- 39362
- DTXSID
DTXSID80195600
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 622
Physicochemical properties
- Boiling point
- 472.64 °C · 472.64°C (rough estimate)
- Density
- 1.0949 · 1.0949 (rough estimate)
- refractive index
- 1.4875 · 1.4875 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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