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

3D Mol Similar

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

: Iupac Name：1,2,4-trichloro-5-(2,3-dichlorophenyl)benzene; CAS No.: 41464-51-1; Molecular Weight：326.422; Modify Date.: 2022-11-25 23:34

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 2,2',3',4,5-PENTACHLOROBIPHENYL; 1.2 Synonyms; 1,1'-Biphenyl, 2,2',3,4',5'-pentachloro- 1,1'-BIPHENYL,2,2',3',4,5-PEN 1,2,4-trichloro-5-(2,3-dichlorophenyl)benzene 2,2',3',4,5-PENTACHLOROBIPHENYL 2,4,5,2',3'-Pentachlorobiphenyl 22345PENTACHLOROBIPHENYL(2,2',3',4,5,-ISOMER) BZ NO 97 PCB NO 97 PCB-97; View all

1.3 CAS No.: 41464-51-1

1.4 CID: 38881

1.5 Molecular Formula: C12H5Cl5 (isomer)

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

1.7 InChIkey: JTUSORDQZVOEAZ-UHFFFAOYSA-N

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

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

2. Properties

2.1 Density: 1.522

2.1 Melting point: 82°C

2.1 Boiling point: 374.9°C at 760 mmHg

2.1 Refractive index: 1.619

2.1 Flash Point: 180.7°C

2.1 Precise Quality: 323.88300

2.1 PSA: 0.00000

2.1 logP: 6.62060

2.1 Solubility: 28.41ug/L(20 ºC)

2.2 Water Solubility: 8.70e-08 M

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 26 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 3 of 26 companies. For more detailed information, please visit ECHA C&L website

Of the 1 notification(s) provided by 23 of 26 companies with hazard statement code(s):

H373 (100%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P260, P273, P314, P391, and P501; View all

4. Safety and Handling

4.1 Toxicity: TDLo ipr-rat: 150 mg/kg/3D-I TXAPA9 33,94,75

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H373 May cause damage to organs through prolonged or repeated exposure H410 Very toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P273 Avoid release to the environment.
Response	P314 Get medical advice/attention if you feel unwell. P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : parameter in CDCl3

1H NMR : Predict

7. Synthesis Route

41464-51-1Total: 4 Synthesis Route

95-50-1 34 Suppliers

636-30-6 63 Suppliers

41464-51-1 16 Suppliers

Literatures:
Erb,F. et al. Bulletin de la Societe Chimique de France, 1976 , p. 964 - 968
Yield: null

95-50-1 34 Suppliers

636-30-6 63 Suppliers

41464-51-1 16 Suppliers

31508-00-6 15 Suppliers

Literatures:
Gorbunova; Pervova; Saloutin; Chupakhin Russian Journal of General Chemistry, 2012 , vol. 82, # 1 p. 138 - 143
Yield: null

7145-82-6 15 Suppliers

2401-21-0 72 Suppliers

41464-51-1 16 Suppliers

Literatures:
Bolgar; et al. Chemosphere, 1995 , vol. 31, # 2 p. 2687 - 2705
Yield: null

View all

8. Precursor and Product

precursor:

7145-82-6

95-50-1

2401-21-0

636-30-6

151169-74-3

9. Other Information

9.0 Henrys Law Constant: 7.40e-05 atm-m3/mole

9.1 Mobility: 4.90e+05 L/kg

9.2 Biological Half Life: 354.81 Days

10. Computational chemical data

Molecular Weight: 326.422g/mol
Molecular Formula: C₁₂H₅Cl₅
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 325.880439
Monoisotopic Mass: 323.883389
Complexity: 259
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: AAADcYBwAAAHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAIAAAAADAKAGCAwAIAAAACAAiBCAAACAAAgBQAIikAAAogIICKBExCAIAAggAAIiAcAgMAOhAAQIACBAAQIACBAAQIACAAAAAAAAA==