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| CAS No.: | 60268-85-1 |
|---|---|
| Name: | benzo(a)pyrene diolepoxide I |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C20H14 O3 |
| Molecular Weight: | 302.329 |
| Synonyms: | Benzo[10,11]chryseno[3,4-b]oxirene-7,8-diol,7,8,8a,9a-tetrahydro-, (7a,8b,8aa,9aa)-;7r,8t-Dihydroxy-9t,10t-oxy-7,8,9,10-tetrahydrobenzo[a]pyrene;7a,8b-Dihydroxy-9b,10b-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene;BPDE;BPDE 2;anti-Benzo[a]pyrene-7,8-diol-9,10-epoxide;r-7,t-8-Dihydroxy-t-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene;rel-(7R,8S,8aS,9aR)-7,8,8a,9a-Tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol;trans-7,8-Dihydroxy-anti-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene; |
| Density: | 1.569g/cm3 |
| Boiling Point: | 594.2°C at 760 mmHg |
| Flash Point: | 313.2°C |
| Safety: | Human mutation data reported. When heated to decomposition it emits acrid smoke and fumes. |
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Chemistry
Molecule structure of Benzo(a)pyrene diolepoxide I (CAS NO.60268-85-1):
Molecular Weight: 302.32336 g/mol
Molecular Formula: C20H14O3
Density: 1.569 g/cm3
Boiling Point: 594.2 °C at 760 mmHg
Flash Point: 313.2 °C
Index of Refraction: 1.936
Molar Refractivity: 92.08 cm3
Molar Volume: 192.5 cm3
Polarizability: 36.5×10-24 cm3
Surface Tension: 83.8 dyne/cm
Enthalpy of Vaporization: 93.16 kJ/mol
Vapour Pressure: 5.73E-15 mmHg at 25 °C
XLogP3-AA: 2.9
H-Bond Donor: 2
H-Bond Acceptor: 3
Exact Mass: 302.094294
MonoIsotopic Mass: 302.094294
Topological Polar Surface Area: 53
Heavy Atom Count: 23
Complexity: 507
Defined Atom StereoCenter Count: 2
Undefined Atom StereoCenter Count: 2
Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2
Isomeric SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)[C@@H]([C@H]5O)O)C=C2
InChIKey of Benzo(a)pyrene diolepoxide I (CAS NO.60268-85-1): DQEPMTIXHXSFOR-WBYGSUFKSA-N
Toxicity Data With Reference
| 1. | dnd-hmn:lym 800 µg/L | CRNGDP Carcinogenesis. 3 (1982),1107. | ||
| 2. | msc-ham:lng 100 µg/L | IJCNAW International Journal of Cancer. 24 (1979),203. |
Safety Profile
Questionable carcinogen with experimental tumorigenic data by skin contact. Human mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
Benzo(a)pyrene diolepoxide I (CAS NO.60268-85-1) is also called 7r,8t-Dihydroxy-9,10t-oxy-7,8,9,10-tetrahydrobenzo(a)pyrene ; BPDE-I ; CCRIS 8053 ; trans-7,8-Dihydroxy-anti-9-10-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene . Benzo(a)pyrene diolepoxide I (CAS NO.60268-85-1) is toxic. It is flammable. It will produce stimulation smoke when buring. So the storage environment should be ventilate, low-temperature and dry.