4-OH-2',3,3',4',5'-pentachlorobiphenyl
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Basic information
- CAS
192190-09-3- Standard SMILES
Oc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl- InChIKey
CGAILIYIKMFHPA-UHFFFAOYSA-N- Molecular formula
- C12H5Cl5O
- Average molar mass
- 342.4 g/mol
- Monoisotopic mass
- 339.878303
Overview
hydroxylated metabolite of polychlorinated biphenyl; structure in first source
Names & identifiers
- Preferred name
- 4-OH-2',3,3',4',5'-pentachlorobiphenyl
- IUPAC
- 2-chloro-4-(2,3,4,5-tetrachlorophenyl)phenol
- English name
- 2-chloro-4-(2,3,4,5-tetrachlorophenyl)phenol
- Molecular formula
- C12H5Cl5O
- Molecular weight
- 342.43
Names & synonyms
RefChem:800824-OH-2',3,3',4',5'-pentachlorobiphenyl192190-09-32',3,3',4',5'-Pentachloro-4-biphenylol4-Hydroxy-PCB 1064-Hydroxy-2',3,3',4',5'-pentachlorobiphenyl2-chloro-4-(2,3,4,5-tetrachlorophenyl)phenolUNII-6GW073T1WI6GW073T1WI(1,1'-Biphenyl)-4-ol, 2',3,3',4',5'-pentachloro-[1,1'-biphenyl]-4-ol, 2',3,3',4',5'-pentachloro-SCHEMBL3342313
Show more names
SCHEMBL29373291DTXSID60172792NS000740362',3,3',4',5'-Pentachloro[1,1'-biphenyl]-4-olQ27264891[1,1'-Biphenyl]-4-ol, 2',3,3',4',5'-pentachloro- (9CI)
Database identifiers
- CAS
192190-09-3- PubChem CID
- 644180
- DTXSID
DTXSID60172792- UNII
- 6GW073T1WI
- Nikkaji
- J855.489G
Properties
Computed structural propertiesFilling in
- XLogP
- 6.6
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 290
Experimental & physicochemical properties
Collision Cross Section169.4 Ų [M-H]-
Physicochemical properties
- Boiling point
- 413 · 413.0±40.0 °C(Predicted)
- Density
- 1.608 · 1.608±0.06 g/cm3(Predicted)
- pka
- 7.15 · 7.15±0.35(Predicted)
- FDA UNII
- 6 GW073T1WI · 6GW073T1WI
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Compound notes
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