Basic information
- CAS
63528-87-0- Standard SMILES
OC1=C(O)C2OC2c2c1cc1ccc3cccc4ccc2c1c34- InChIKey
OKMMPIIEAWVGFU-UHFFFAOYSA-N- Molecular formula
- C20H12O3
- Average molar mass
- 300.3 g/mol
- Monoisotopic mass
- 300.07864424
Names & identifiers
- Preferred name
- Benzo(10,11)chryseno(3,4-b)oxirene-7,8-diol, 8a,9a-dihydro-
- IUPAC
- 4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),6,9,11,13(21),14,16,18-nonaene-6,7-diol
- English name
- Benzo[a]pyrene-7,8-diol-9,10-epoxide
- Molecular formula
- C20H12O3
- Molecular weight
- 300.31
Names & synonyms
63528-87-0Benzo(10,11)chryseno(3,4-b)oxirene-7,8-diol, 8a,9a-dihydro-Benzo(a)pyrene-7,8-diol-9,10-epoxideSCHEMBL29691642DTXSID409797468a,9a-Dihydrobenzo(10,11)chryseno(3,4-b)oxirene-7,8-diol8a,9a-Dihydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diolBenzo[a]pyrene-7,8-diol-9,10-epoxideBenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol, 8a,9a-dihydro- (9CI)
Database identifiers
- CAS
63528-87-0- PubChem CID
- 3036645
- DTXSID
DTXSID40979746- Nikkaji
- J503.121D
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 569
Physicochemical properties
- Boiling point
- 608.9 · 608.9±55.0 °C(Predicted)
- Density
- 1.651 · 1.651±0.06 g/cm3(Predicted)
- pka
- 10 · 10.00±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…