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PCB No 174 - 100 ug/mL in Isooctane, high purity , CAS No.38411-25-5
Basic Description
Synonyms
2,2',3,3',4,5,6'-HEPTACHLOROBIPHENYL | 38411-25-5 | 2,2',3,3',4,5,6'-Heptachloro-1,1'-biphenyl | UNII-OYI6B897Y7 | OYI6B897Y7 | PCB 174 | 1,1'-Biphenyl, 2,2',3,3',4,5,6'-heptachloro- | 1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenyl)benzene | DTXSID4074142 | PCB No 174 | SCHEMB
Specifications & Purity
100 ug/mL in Isooctane
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Biphenyls and derivatives
Intermediate Tree Nodes
Chlorinated biphenyls
Direct Parent
Polychlorinated biphenyls
Alternative Parents
Chlorobenzenes Aryl chlorides Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Polychlorinated biphenyl - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenyl)benzene
INCHI
InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H
InChIKey
ZDLMBNHYTPHDLF-UHFFFAOYSA-N
Smiles
C1=CC(=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
Isomeric SMILES
C1=CC(=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
Molecular Weight
395.32
Reaxy-Rn
2703899
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2703899&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
395.300 g/mol
XLogP3
7.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
1
Exact Mass
393.802 Da
Monoisotopic Mass
391.805 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
312.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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