2,2',3,3',4,6-HEXACHLOROBIPHENYL structure

3D Mol Similar

2,2',3,3',4,6-HEXACHLOROBIPHENYL

: Iupac Name：1,2,3,5-tetrachloro-4-(2,3-dichlorophenyl)benzene; CAS No.: 61798-70-7; Molecular Weight：360.87816; Modify Date.: 2022-11-22 17:33

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 2,2',3,3',4,6-HEXACHLOROBIPHENYL; 1.2 Synonyms; 1,1'-Biphenyl, 2,2',3,3',4,6-hexachloro- 1,2,3,5-tetrachloro-4-(2,3-dichlorophenyl)benzene 2,2',3,3',4,6-HEXACHLOROBIPHENYL BZNO 131 PCB 131 PCB NO 131

1.3 CAS No.: 61798-70-7

1.4 CID: 91680

1.5 Molecular Formula: C12H4Cl6 (isomer)

1.6 Inchi: InChI=1S/C12H4Cl6/c13-6-3-1-2-5(10(6)16)9-7(14)4-8(15)11(17)12(9)18/h1-4H

1.7 InChIkey: WDLTVNWWEZJMPF-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl

1.9 Isomers Smiles: C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl

2. Properties

2.1 Density: 1.593

2.1 Melting point: 115.76°C (estimate)

2.1 Boiling point: 386.4°Cat760mmHg

2.1 Refractive index: 1.626

2.1 Flash Point: 185.9°C

2.1 Precise Quality: 357.84400

2.1 PSA: 0.00000

2.1 logP: 7.27400

2.1 Solubility: 12.12ug/L(20 ºC)

2.2 HenrysLawConstant: 3.90e-05 atm-m3/mole

2.3 Water Solubility: 12.12ug/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. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Mass spectrum (electron ionization)

5. Synthesis Route

61798-70-7Total: 1 Synthesis Route

56892-56-9

2401-21-0 72 Suppliers

61798-70-7 11 Suppliers

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

6. Precursor and Product

precursor:

56892-56-9

2401-21-0

7. Other Information

7.0 Henrys Law Constant: 3.90e-05 atm-m3/mole

8. Computational chemical data

Molecular Weight: 360.87816g/mol
Molecular Formula: C₁₂H₄Cl₆
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 359.841466
Monoisotopic Mass: 357.844416
Complexity: 286
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 18
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: AAADcYBwAAAHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAIAAAAADAKAGCAwAIAAAACAAiBCAAACAAAgBQAIikAAAogIICKBExCAIAAggAAIiAcAgMAOhAAQIACBAAQIACBAAQIACAAAAAAAAA==