2,2',3,3'-TETRACHLOROBIPHENYL
- Iupac Name：1,2,3,4-tetrachloro-5-phenylbenzene
- CAS No.: 38444-93-8
- Molecular Weight：291.98800
- Modify Date.: 2022-11-22 22:13
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 (isomer)
- 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 InChIkey
- 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 Density
- 1.441g/cm3
- 2.1 Melting point
- 121-122ºC
- 2.1 Boiling point
- 352.8ºC at 760 mmHg
- 2.1 Refractive index
- 1.612
- 2.1 Flash Point
- 167.8ºC
- 2.1 Precise Quality
- 289.92200
- 2.1 PSA
- 0.00000
- 2.1 logP
- 5.96720
- 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. Safety and Handling
- 3.1 Safety Statements
- Moderately toxic by intraperitoneal route. When heated to decomposition it emits toxic vapors of Cl−.
- 3.1 Hazard Declaration
- H373
- 3.1 Caution Statement
- P260, P273, P314, P391, P501
4. 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
6. Synthesis Route
38444-93-8Total: 2 Synthesis Route
8. Other Information
- 8.0 Uses
- 2,2'',3,3''-Tetrachlorobiphenyl is a polychlorinated biphenyl (PCB) congeners.
- 8.1 Henrys Law Constant
- 1.00e-04 atm-m3/mole
- 8.2 Bioconcentration
- 1.70e+04
- 8.3 Biological Half Life
- 100.00 Days
- 8.4 Mesh Entry Terms
- 2,2',3,3'-tetrachlorobiphenyl
9. Computational chemical data
- Molecular Weight: 291.98800g/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: AAADcYBwAAAHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAIAAAAADAKAGCAwAIAAAACAAiBCAAACAAAgBQAIikAAAogIICKBExCAIAAggAAIiAcAgMAOgAAAIAABAAQAAABAAAIACAAAAAAAAA==
10. Recommended Suppliers
11. Realated Product Infomation
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