3,4-Epoxy-1,2,3,4-tetrahydrobenz(a)anthracene
Basic information
- CAS
64521-17-1- Standard SMILES
c1ccc2cc3c4c(ccc3cc2c1)[C@H]1O[C@H]1CC4- InChIKey
GUFITYJDZKTZBJ-UHFFFAOYSA-N- Molecular formula
- C18H14O
- Average molar mass
- 246.3 g/mol
- Monoisotopic mass
- 246.10446507
Names & identifiers
- Preferred name
- 3,4-Epoxy-1,2,3,4-tetrahydrobenz(a)anthracene
- IUPAC
- (5S,7R)-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene
- English name
- Benzo(6,7)phenanthro(1,2-b)oxirene, 1a,10,11,11a-tetrahydro-, (1aR-cis )-
- Molecular formula
- C18H14O
- Molecular weight
- 246.3
Names & synonyms
2PVM4E061X3,4-Epoxy-1,2,3,4-tetrahydrobenz(a)anthraceneBRN 621221864521-17-1UNII-2PVM4E061X89618-17-7(1aR-cis)-1a,10,11,11a-Tetrahydrobenzo(6,7)phenanthro(1,2-b)oxirene1a,10,11,11a-Tetrahydrobenzo(6,7)phenanthro(1,2-b)oxirene (1aR-cis)-Benzo(6,7)phenanthro(1,2-b)oxirene, 1a,10,11,11a-tetrahydro-, (1aR-cis)-Q27255440BENZ(a)ANTHRACENE, 1,2,3,4-TETRAHYDRO-3,4-EPOXY-BENZ(A)ANTHRA(3,4-B)OXIRENE, 1A,2,3,11B-TETRAHYDRO-
Show more names
[3S,(+)]-1,2,3,4-Tetrahydro-3α,4α-epoxybenzo[a]anthracene[1aR,(+)]-1aβ,10,11,11aβ-Tetrahydrobenzo[6,7]phenanthro[1,2-b]oxireneBenzo(6,7)phenanthro(1,2-b)oxirene, 1a,10,11,11a-tetrahydro-, (1aR-cis )-
Database identifiers
- CAS
64521-17-1、89618-17-7- PubChem CID
- 150247
- UNII
- 2PVM4E061X
- Nikkaji
- J74.561H
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 12.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- Boiling point
- 460.261 · 460.261±14.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.268 · 1.268±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
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Compound notes
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