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2,2',3,3'-TETRACHLOROBIPHENYL structure

2,2',3,3'-TETRACHLOROBIPHENYL

 
1. Names and Identifiers
1.1 Name
2,2',3,3'-TETRACHLOROBIPHENYL
1.2 Synonyms
1,2-dichloro-3-(2,3-dichlorophenyl)benzene; 2,2',3,3'-Tetrachloro-1,1'-biphenyl; 2,2’,3,3’-tetrachloro-1’-biphenyl; 2,3,2',3'-Tetrachlorobiphenyl; BZ NO 40; PCB 40; PCB NO 40;
1.3 CAS No.
38444-93-8
1.4 CID
38040
1.5 Molecular Formula
C12H6Cl4
1.6 Inchi
InChI=1S/C12H6Cl4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6H
1.7 InChkey
VTLYHLREPCPDKX-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC=C2)Cl)Cl
1.9 Isomers Smiles
C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC=C2)Cl)Cl
2. Properties
2.1 Solubility
15.59ug/L(25 ºC)
2.2 HenrysLawConstant
1.00e-04 atm-m3/mole
2.3 Water Solubility
15.59ug/L(25 oC)
3. 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

4. NMR Spectrum
13C NMR : in CDCl3  
1H NMR : parameter in CDCl3  
Mass spectrum (electron ionization)  
5. Synthesis Route
38444-93-8Total: 2 Synthesis Route
 
2401-21-0
2401-21-0 72 Suppliers
 
38444-93-8
38444-93-8 14 Suppliers
 
608-27-5
608-27-5 66 Suppliers
 
95-50-1
95-50-1 34 Suppliers
 
38444-93-8
38444-93-8 14 Suppliers
6. Precursor and Product
precursor:
product:
7. Computed Properties
  • Molecular Weight:291.98800g/mol
  • Molecular Formula:C12H6Cl4
  • Compound Is Canonicalized:True
  • XLogP3-AA: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:AAADcYBwAAAHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAIAAAAADAKAGCAwAIAAAACAAiBCAAACAAAgBQAIikAAAogIICKBExCAIAAggAAIiAcAgMAOgAAAIAABAAQAAABAAAIACAAAAAAAAA==
8.Other Information
Uses
2,2'',3,3''-Tetrachlorobiphenyl is a polychlorinated biphenyl (PCB) congeners.
Henrys Law Constant
1.00e-04 atm-m3/mole
Bioconcentration
1.70e+04
Biological Half Life
100.00 Days
Mesh Entry Terms
2,2',3,3'-tetrachlorobiphenyl
9. Toltal 13 Suppliers View more
Tel: Update Time:2019/02/23
Tel: Update Time:2019/02/25
Tel: Update Time:2019/04/01
Tel: Update Time:2019/04/01
Tel: Update Time:2019/11/25
10. Realated Product Infomation
 
 
 
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