6-Acetoxybenzo[a]pyrene
Basic information
- CAS
53555-67-2- Standard SMILES
CC(=O)Oc1c2ccccc2c2ccc3cccc4ccc1c2c43- InChIKey
PSUANBYSDSSXCT-UHFFFAOYSA-N- Molecular formula
- C22H14O2
- Average molar mass
- 310.3 g/mol
- Monoisotopic mass
- 310.09937969
Names & identifiers
- Preferred name
- 6-Acetoxybenzo[a]pyrene
- IUPAC
- benzo[b]pyren-6-yl acetate
- English name
- Ar-L27 6-benzo(a)pyrenyl acetate
- Molecular formula
- C22H14O2
- Molecular weight
- 310.35
Names & synonyms
6-Acetoxybenzo(a)pyrene6-Acetoxy-benzo(a)pyreneBENZO(a)PYREN-6-OL, ACETATEBenzo(a)pyrene-6-yl acetateCCRIS 7316-Acetoxybenzo[a]pyreneNSC 31001BRN 2058877W21JA737FONSC-31001UNII-W21JA737FOBenzo[a]pyren-6-ol, acetate
Show more names
Ar-L27 6-benzo(a)pyrenyl acetate
DTXSID80201775ACETOXYBENZO(A)PYRENE, 6-3-06-00-03810 (Beilstein Handbook Reference)BENZO(A)PYREN-6-OL, 6-ACETATEBenzo[a]pyren-6-ol, 6-acetateRefChem:199062DTXCID1012426653555-67-2
Database identifiers
- CAS
53555-67-2- PubChem CID
- 40812
- DTXSID
DTXSID80201775- UNII
- W21JA737FO
- Nikkaji
- J87.915K
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 500
Physicochemical properties
- FDA UNII
- 21 JA737FO · W21JA737FO
- Toxicity
- 2500 mg/L · otr-ham:emb 2500 mg/L CBINA8 13,105,76
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- otr-ham:emb 2500 mg/L CBINA8 13,105,76
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…