2,2',5,5'-TETRACHLOROBIPHENYL

Iupac Name：1,4-dichloro-2-(2,5-dichlorophenyl)benzene

Molecular Weight：291.98804

Modify Date.: 2022-11-22 22:14

Introduction:

ChEBI: A tetrachlorobiphenyl that is biphenyl in which the hydrogens at the 2 and 5 position of each benzene ring are replaced by chlorines.

2,2',5,5'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at the 2 and 5 position of each benzene ring are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.

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1. Names and Identifiers

: 1.1 Name; 2,2',5,5'-TETRACHLOROBIPHENYL; 1.2 Synonyms; 1,1′-Biphenyl, 2,2′,5,5′-tetrachloro- 1,1'-Biphenyl, 2,2',5,5'-tetrachloro- 1,1'-Biphenyl,2,2',5,5'-tetrachloro 1,4-dichloro-2-(2,5-dichlorophenyl)benzene 2,2',3,3',4,5',6,6'-OCTACHLOROBIPHENYL 2,2',5,5'-PCB 2,2',5,5'-Tétrachlorobiphényl 2,2',5,5'-TCB 2,2',5,5'-tetrachlorbiphenyl 2,2',5,5'-Tetrachloro-1,1'-biphenyl 2,2',5,5'-Tetrachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl-d3 2,2′,5,5′-TCB 2,2′,5,5′-Tetrachloro-1,1′-biphenyl 2,2′,5,5′-Tetrachlorobiphenyl 2,3',5,6'-Tetrachlorobiphenyl 2,5,2',5'-Tetrachlorobiphenyl 2,5,2′,5′-Tetrachlorobiphenyl BALLSCHMITER NO 52 BZ NO 52 CB 52 CB 52 (polychlorinated biphenyl) EINECS 208-759-1 K 52 MFCD00055544 NO 52 PCB 52 PCB NO 52 PCB-52 TCBP; View all

1.3 CAS No.: 35693-99-3

1.4 CID: 37248

1.5 EINECS(EC#): 208-759-1

1.6 Molecular Formula: C12H6Cl4 (isomer)

1.7 Inchi: InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H

1.8 InChIkey: HCWZEPKLWVAEOV-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl

1.10 Isomers Smiles: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl

2. Properties

2.1 Density: 1.441

2.1 Melting point: 87 oC

2.1 Boiling point: 344.9 °C at 760 mmHg

2.1 Refractive index: 1.612

2.1 Flash Point: 161.9 °C

2.1 Precise Quality: 289.92200

2.1 PSA: 0.00000

2.1 logP: 5.96720

2.1 Solubility: Insuluble (4.4E-5 g/L) (25 oC),

2.2 Storage: 2-8°C

2.3 HenrysLawConstant: 2.00e-04 atm-m3/mole

2.4 Water Solubility: 109.5ug/L(25 oC)

2.5 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Definition: ChEBI: A tetrachlorobiphenyl that is biphenyl in which the hydrogens at the 2 and 5 position of each benzene ring are replaced by chlorines. 2,2',5,5'-TETRACHLOROBIPHENYLSupplier

4. Safety and Handling

4.1 Hazard Codes: Xn; N; F

4.1 Risk Statements: R33

4.1 Safety Statements: Mutation data reported. When heated to decomposition it emits toxic vapors of Cl−.

4.1 Packing Group: II

4.1 Hazard Class: 9

4.1 Hazard Declaration: H225-H304-H315-H336-H373-H410

4.1 RIDADR: 2315

4.1 Caution Statement: P210-P261-P273-P301 + P310-P331-P501

4.1 WGK Germany: 3

4.1 RTECS: DV8660000

4.1 Safety: Safety Information of 2,2',5,5'-Tetrachlorobiphenyl (CAS NO.35693-99-3):
Hazard Codes: N ,Xn ,F
Risk Statements: 33-50/53-67-65-38-11
R33:Danger of cumulative effects
R50/53:Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
R67:Vapours may cause drowsiness and dizziness
R65:Harmful: may cause lung damage if swallowed
R38:Irritating to skin
R11:Highly flammable
Safety Statements: 35-60-61-62-16
S35:This material and its container must be disposed of in a safe way
S60:This material and its container must be disposed of as hazardous waste
S61:Avoid release to the environment. Refer to special instructions / safety data sheets
S62:If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label
S16:Keep away from sources of ignition
RIDADR: 2315
RTECS: DV8660000
HazardClass: 9
PackingGroup: II
Mutation data reported. When heated to decomposition it emits toxic vapors of Cl⁻.; View all

4.2 Specification: 2,2',5,5'-Tetrachlorobiphenyl with CAS Registry Number of 35693-99-3 is also called for 2,5,2',5'-Tetrachlorobiphenyl ; 2,2',5,5'-TCB ; 2,3',5,6'-Tetrachlorobiphenyl ; 2,5,2',5'-Tetrachlorobiphenyl ; 4-05-00-01818 (Beilstein Handbook Reference) ; CCRIS 6155 ; PCB 52 ; TCBP ; 1,1'-Biphenyl, 2,2',5,5'-tetrachloro- .

4.3 Toxicity

dnd-mus:fbr 20 mg/L

RCOCB8 Research Communications in Chemical Pathology and Pharmacology. 24 (1979),313.

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

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : parameter in CDCl3

1H NMR : Predict

Mass spectrum (electron ionization)

7. Synthesis Route

35693-99-3Total: 6 Synthesis Route

305-15-7 31 Suppliers

106-46-7 278 Suppliers

35693-99-3 20 Suppliers

4381-30-0

4467-14-5

Literatures:
Australian Journal of Chemistry, , vol. 37, # 12 p. 2499 - 2507
Yield: ~58%

15721-02-5 35 Suppliers

35693-99-3 20 Suppliers

Literatures:
Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), , p. 686 - 691
Yield: null

29682-41-5 50 Suppliers

35693-99-3 20 Suppliers

Literatures:
US2496067 , ;
Yield: null

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8. Precursor and Product

precursor:

38411-22-2

15721-02-5

305-15-7

106-46-7

95-82-9

29682-41-5

product :

38444-81-4

2051-60-7

70648-19-0

37680-65-2

13029-08-8

9. Other Information

9.0 Henrys Law Constant: 2.00e-04 atm-m3/mole

9.1 Collision Cross Section: 156.2 ?2 [M-Cl+O]-

9.2 Bioconcentration: 1.82e+04

9.3 Mobility: 1.32e+05 L/kg

9.4 Mesh Entry Terms: 2,2',5,5'-tetrachlorobiphenyl

10. Computational chemical data

Molecular Weight: 291.98804g/mol
Molecular Formula: C₁₂H₆Cl₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 291.919411
Monoisotopic Mass: 289.922361
Complexity: 209
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 16
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: AAADcYBwAAAHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAIAAAAADAKAGCAwAIAAAACAAiBCAAACAAAgBQAIiAAAAogIICKBExCAIAAggAAIiAcAgMAOgAAQIAABAAAAACBAAAIAAAAAAAAAAA==