2,2',3',4,6-PENTACHLOROBIPHENYL
- Iupac Name：1,3,5-trichloro-2-(2,3-dichlorophenyl)benzene
- CAS No.: 60233-25-2
- Molecular Weight：326.422
- Modify Date.: 2022-11-22 17:34
1. Names and Identifiers
- 1.1 Name
- 2,2',3',4,6-PENTACHLOROBIPHENYL
- 1.2 Synonyms
1,3,5-trichloro-2-(2,3-dichlorophenyl)benzene 2,2,3,4,6-Pentabromobiphenyl 2,2',3,4',6'-PENTACHLOROBIPHENYL (= 2,2',3',4,6-) 2,2',3',4,6-Pentachlorobiphenyl 5mg [60233-25-2] BZNO 98 PCB NO 98 PCB-98
- 1.3 CAS No.
- 60233-25-2
- 1.4 CID
- 43238
- 1.5 Molecular Formula
- C12H5Cl5 (isomer)
- 1.6 Inchi
- InChI=1S/C12H5Cl5/c13-6-4-9(15)11(10(16)5-6)7-2-1-3-8(14)12(7)17/h1-5H
- 1.7 InChIkey
- GOFFZTAPOOICFT-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl
- 1.9 Isomers Smiles
- C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl
2. Properties
- 2.1 Density
- 1.522
- 2.1 Melting point
- 95.86°C (estimate)
- 2.1 Boiling point
- 358.9°C at 760 mmHg
- 2.1 Refractive index
- 1.619
- 2.1 Flash Point
- 168.9°C
- 2.1 Precise Quality
- 323.88300
- 2.1 PSA
- 0.00000
- 2.1 logP
- 6.62060
- 2.1 Water Solubility
- 3.98e-08 M
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
4. Synthesis Route
60233-25-2Total: 1 Synthesis Route
6. Other Information
- 6.0 Uses
- 2,2'',3'',4,6-Pentachlorobiphenyl is a polychlorinated biphenyl (PCB) congeners.
7. 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: 247
- 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: AAADcYBwAAAHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAIAAAAADAKAGCAwAIAAAACAAiBCAAACAAAgBQAIikAAAogIICKBExCAIAAggAAIiAcAgMAOhAAAIACBAAQIAABAAQIACAAAAAAAAA==
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