Basic information
- CAS
42978-43-8- Standard SMILES
CC(=O)OCc1c2ccccc2c2ccc3cccc4ccc1c2c43- InChIKey
AIXMKWLMVGVTGG-UHFFFAOYSA-N- Molecular formula
- C23H16O2
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.11502975
Names & identifiers
- Preferred name
- 6-Acetoxymethylbenzo(a)pyrene
- IUPAC
- benzo[b]pyren-6-ylmethyl acetate
- English name
- 6-acetoxymethylbenzo(a)pyrene
- Molecular formula
- C23H16O2
- Molecular weight
- 324.37
Names & synonyms
6-Acetoxymethylbenzo(a)pyrene42978-43-8FP2ZUH6F23BENZO(a)PYRENE, 6-ACETOXYMETHYL-DTXSID401956016-ACETOXYMETHYLBENZO[A]PYRENERefChem:1041376-CH3COOCH2-BAPDTXCID401180926-Acetyloxymethylbenzo(a)pyreneCCRIS 2789BRN 2476599
Show more names
Benzo[a]pyrene-6-methanol, acetate (9CI)
Benzo(a)pyrene-6-methanol, acetate (ester)UNII-FP2ZUH6F23SCHEMBL33461996-(ACETOXYMETHYL)BENZO(A)PYRENE(Benzo[pqr]tetraphen-6-yl)methyl acetate
Database identifiers
- CAS
42978-43-8- PubChem CID
- 39363
- DTXSID
DTXSID40195601- UNII
- FP2ZUH6F23
- Nikkaji
- J587.933G
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 514
Physicochemical properties
- Boiling point
- 422.71 °C · 422.71°C (rough estimate)
- Density
- 1.1073 · 1.1073 (rough estimate)
- refractive index
- 1.51 · 1.5100 (estimate)
- FDA UNII
- 2 ZUH6F23 · FP2ZUH6F23
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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