Basic information
- CAS
39635-31-9- Standard SMILES
Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc(Cl)c1Cl- InChIKey
XUAWBXBYHDRROL-UHFFFAOYSA-N- Molecular formula
- C12H3Cl7
- Average molar mass
- 395.3 g/mol
- Monoisotopic mass
- 391.805444
Overview
2,3,3',4,4',5,5'-Heptachlorobiphenyl is a tetrachlorobenzene, a trichlorobenzene and a heptachlorobiphenyl.
Names & identifiers
- Preferred name
- Pcb 189
- IUPAC
- 1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene
- English name
- 2,3,3',4,4',5,5'-HEPTACHLOROBIPHENYL
- Molecular formula
- C12H3Cl7
- Molecular weight
- 395.32
Names & synonyms
2,3,3',4,4',5,5'-HEPTACHLOROBIPHENYL39635-31-9PCB 1892,3,3',4,4',5,5'-Heptachloro-1,1'-biphenyl2,3,4,5,3',4',5'-HeptachlorobiphenylDTXSID4074144BN8554XK23RefChem:53537DTXCID80396611,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzenePCB No. 1891,1'-Biphenyl, 2,3,3',4,4',5,5'-heptachloro-
Show more names
PCB-189HEPTACHLOROBIPHENYLCB-189BZNO 189PCB NO 1892334455HPCBC20018900 PCB No. 189PCB189 in CyclohexaneLactic Acid Impurity 331,1'-BIPHENYL,2,3,3',4,4',
UNII-BN8554XK23SCHEMBL2905963SCHEMBL30424972CHEBI:81525MSK3787MSK3787-100HPCB No. 189 10 |Ig/mL in IsooctanePCB No. 189 10 microg/mL in Isooctane
Database identifiers
- CAS
39635-31-9
Properties
Computed structural properties
- XLogP
- 8.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 300
Experimental & physicochemical properties
LogP7.15
Collision Cross Section
169.25 Ų [M]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
173.4 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs]
173.3 Ų [M-Cl+O]-
Physicochemical properties
- Melting point
- 170 °C · 170°C
- Boiling point
- 479.43 °C · 479.43°C (rough estimate)
- Density
- 1.658 · 1.6580 (rough estimate)
- refractive index
- 1.633 · 1.6330 (rough estimate)
- Henry's Law Constant
- 8.4 · 8.4×10-2 mol/(m3Pa) at 25℃, Fang et al. (2006)
- FDA UNII
- 8554 XK23 · BN8554XK23
- EPA Substance Registry System
- 2 · 2,3,3',4,4',5,5'-Heptachlorobiphenyl (39635-31-9)
- Symbol(GHS)
- 8 · GHS08,GHS09
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 7.1% (3 of 42) of reports.
Warning
H373 (92.9%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
P260, P273, P319, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Hazard Traits - Bioaccumulation; Carcinogenicity; Dermatotoxicity; Developmental Toxicity; Endocrine Toxicity; Environmental Persistence; Environmental tox; Hematotoxicity; Hepatotoxicity and Digestive System Toxicity; Immunotoxicity; Reproductive Toxicity; Respiratory Toxicity
Regulation (EC) No 178/2002 (amended)
Hazard Classes and CategoriesSTOT RE 2 (92.9%)
Safety & protection
Minimum Risk LevelIntermediate Oral: 0.03 ug/kg/day (L134)
Toxicology
Treatment
There are no specific treatments for PCB poisoning, since it is not usually recognized until after substantial chronic exposure. Only preventing further exposure and treating the observed symptoms can be done. Acute inhalation can be treated by administering oxygen. (L4)
Chemistry & industry
Pharmacology
Metabolism/Metabolites
PCBs are absorbed via inhalation, oral, and dermal routes of exposure. They are trasported in the blood, often bound to albumin. Due to their lipophilic nature they tend to accumulate in lipid-rich tissues, such as the liver, adipose, and skin. Metabolism of PCBs is very slow and varies based on the degree and position of chlorination. PCBs are metabolized by the microsomal monooxygenase system catalyzed by cytochrome P-450 enzymes to polar metabolites that can undergo conjugation with glutathione and glucuronic acid. The major metabolites are hydroxylated products which are excreted in the bile and faeces. The slow metabolism of PCBs means they tend to accumulate in body tissues. (L4, T6)
Uses & manufacturing
Uses
PCBs were used as coolants and lubricants in transformers, capacitors, and other electrical devices (such as fluorescent lights and refridgerators) produced before 1977. PCBs may contaminate the air and water near hazardous waste sites. In addition, PCBs bioaccumulate in the environment and may be found in fish, meat, and dairy products. (L4)
Applications
Uses2,3,3'',4,4'',5,5''-Heptachlorobiphenyl is a polychlorinated biphenyl (PCB) congeners.
Upstream & downstream products
Downstream products
Suppliers21 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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