Basic information
- CAS
158076-69-8- Standard SMILES
Oc1c(Cl)c(Cl)cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c1Cl- InChIKey
JCUBQOKFGUXHFL-UHFFFAOYSA-N- Molecular formula
- C12H3Cl7O
- Average molar mass
- 411.3 g/mol
- Monoisotopic mass
- 407.800359
Overview
2,2',3',4,4',5,5'-Heptachloro-3-biphenylol is a member of biphenyls, a tetrachlorobenzene and a trichlorobenzene.
Names & identifiers
- Preferred name
- 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol
- IUPAC
- 2,3,6-trichloro-5-(2,3,4,5-tetrachlorophenyl)phenol
Names & synonyms
2,2',3',4,4',5,5'-Heptachloro-3-biphenylol3'-Hydroxy-PCB 180158076-69-8UNII-1TO9EBC07Z1TO9EBC07Z3-Hydroxy-2,2',3',4,4',5,5'-heptachlorobiphenyl2,2',3,4,4',5,5'-Heptachloro-3'-hydroxy-1,1'-Biphenyl3'-Hydroxy-2,2',3,4,4',5,5'-heptachlorobiphenyl(1,1'-Biphenyl)-3-ol, 2,2',3',4,4',5,5'-heptachloro-2,3,6-trichloro-5-(2,3,4,5-tetrachlorophenyl)phenol[1,1'-biphenyl]-3-ol, 2,2',3',4,4',5,5'-heptachloro-CHEBI:79726
Show more names
DTXSID00166372NS000769652,2',3',4,4',5,5'-heptachlorobiphenyl-3-olQ271488582,2',3',4,4',5,5'-Heptachloro[1,1'-biphenyl]-3-ol[1,1'-Biphenyl]-3-ol, 2,2',3',4,4',5,5'-heptachloro- (9CI)2,2a(2),3a(2),4,4a(2),5,5a(2)-Heptachloro[1,1a(2)-biphenyl]-3-ol
Database identifiers
- CAS
158076-69-8- PubChem CID
- 644183
- DTXSID
DTXSID00166372- ChEBI
CHEBI:79726- UNII
- 1TO9EBC07Z
- Nikkaji
- J1.880.701G
Properties
Computed structural properties
- XLogP
- 7.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 344
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…