2',3,3',4,5-PENTACHLOROBIPHENYL structure

3D Mol Similar

2',3,3',4,5-PENTACHLOROBIPHENYL

: Iupac Name：1,2,3-trichloro-5-(2,3-dichlorophenyl)benzene; CAS No.: 76842-07-4; Molecular Weight：326.4331; Modify Date.: 2022-11-22 17:34

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 2',3,3',4,5-PENTACHLOROBIPHENYL; 1.2 Synonyms; 1,1′-Biphenyl, 2,3,3′,4′,5′-pentachloro- 1,2,3-trichloro-5-(2,3-dichlorophenyl)benzene 2',3,3',4,5-PENTACHLOROBIPHENYL 2',3,3',4,5-Pentachlorobiphenyl 5mg [76842-07-4] 2,3,3',4',5'-Pentachlorobiphenyl (= 2',3,3',4,5-) 2,3,3′,4′,5′-Pentachloro-1,1′-biphenyl 2,3,3′,4′,5′-Pentachlorobiphenyl 2′,3,3′,4,5-Pentachlorobiphenyl BZNO 122 CB 122 CB-122 PCB 122 PCB NO 122 PCB122; View all

1.3 CAS No.: 76842-07-4

1.4 CID: 91728

1.5 Molecular Formula: C12H5Cl5 (isomer)

1.6 Inchi: InChI=1S/C12H5Cl5/c13-8-3-1-2-7(11(8)16)6-4-9(14)12(17)10(15)5-6/h1-5H

1.7 InChIkey: GWOWBISZHLPYEK-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl

1.9 Isomers Smiles: C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl

2. Properties

2.1 Density: 1.522

2.1 Melting point: 95.86°C (estimate)

2.1 Boiling point: 395.3°C at 760 mmHg

2.1 Refractive index: 1.619

2.1 Flash Point: 195.9°C

2.1 Precise Quality: 323.88300

2.1 PSA: 0.00000

2.1 logP: 6.62060

2.1 Solubility: 12.84ug/L(20 ºC)

2.2 Water Solubility: 12.84ug/L(20 oC)

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

4. Synthesis Route

76842-07-4Total: 2 Synthesis Route

95-50-1 34 Suppliers

634-91-3 25 Suppliers

76842-07-4 9 Suppliers

57465-28-8 12 Suppliers

Literatures:
Acta Chemica Scandinavica, , vol. 44, # 10 p. 1071 - 1076
Yield: null

2401-21-0 72 Suppliers

64634-61-3

76842-07-4 9 Suppliers

Literatures:
Chemosphere, , vol. 31, # 2 p. 2687 - 2705
Yield: null

5. Precursor and Product

precursor:

64634-61-3

95-50-1

2401-21-0

634-91-3

6. Computational chemical data

Molecular Weight: 326.4331g/mol
Molecular Formula: C₁₂H₅Cl₅
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 325.880439
Monoisotopic Mass: 323.883389
Complexity: 247
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 17
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBwAAAHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAIAAAAADAKAGCAwAIAAAACAAiBCAAACAAAgBQAIikAAAogIICKBExCAIAAggAAIiAcAgMAOhAAAIACBAAQIAABAAQIACAAAAAAAAA==