10-Bromo-1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-11-nitro-1,4-5,8-dimethanotriphenylene
Basic information
- CAS
84605-00-5- Standard SMILES
O=[N+]([O-])c1cc2c(cc1Br)C1C(C3C2C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl- InChIKey
PQCIWCLZNVPWIH-UHFFFAOYSA-N- Molecular formula
- C20H6BrCl12NO2
- Average molar mass
- 797.6 g/mol
- Monoisotopic mass
- 790.58442
Names & identifiers
- Preferred name
- 10-Bromo-1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-11-nitro-1,4-5,8-dimethanotriphenylene
- IUPAC
- 11-bromo-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
- English name
- 10-bromo-1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-11-nitro-1,4-5,8-dimethanotriphenylene
- Molecular formula
- C20H6BrCl12NO2
- Molecular weight
- 797.60714
Names & synonyms
84605-00-510-Bromo-1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-11-nitro-1,4-5,8-dimethanotriphenylene10-bromo-1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-11-nitro-1,4,4a,4b,5,8,8a,12b-octahydro-1,4:5,8-dimethanotriphenyleneEINECS 283-386-5NSC270727PQCIWCLZNVPWIH-UHFFFAOYSA-NDTXSID601004902NSC 270727NSC-270727NS0006013010-Bromo-1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-11-nitro-1,4:5,8-dimethanotriphenylene
Database identifiers
- CAS
84605-00-5- PubChem CID
- 99936
- DTXSID
DTXSID601004902- EC Number
- 283-386-5
- Nikkaji
- J333.535F
Properties
Computed structural properties
- XLogP
- 8.3
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,190
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
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Compound notes
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