Basic information
- CAS
57321-63-8- Standard SMILES
Clc1ccc(Oc2ccc(Cl)cc2Cl)cc1- InChIKey
PIORTDHJOLELKR-UHFFFAOYSA-N- Molecular formula
- C12H7Cl3O
- Average molar mass
- 273.5 g/mol
- Monoisotopic mass
- 271.956248
Names & identifiers
- Preferred name
- 2,4,4'-Trichlorodiphenyl ether
- IUPAC
- 2,4-dichloro-1-(4-chlorophenoxy)benzene
- English name
- 244TRICHLORODIPHENYLETHER
- Molecular formula
- C12H7Cl3O
- Molecular weight
- 273.54
Names & synonyms
2,4,4'-trichlorodiphenyl ether2,4-Dichloro-1-(4-chlorophenoxy)benzene59039-21-3UNII-143JDA791V143JDA791VPCDE 28DTXSID00872042RefChem:81972DTXCID10819645InChI=1/C12H7Cl3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7244TRICHLORODIPHENYLETHERBenzene, 2,4-dichloro-1-(4-chlorophenoxy)-
Show more names
2,4,4'-Trichlorobiphenyl ether2,4-Dichlorophenyl 4-chlorophenyl ether
57321-63-8UNII-805UTC480Otrichlorodiphenyl etherTrichlorodiphenyl oxideAI3-00034Benzene, 1,1'-oxybis-, trichloro derivativeSCHEMBL3438989SCHEMBL9788412
Database identifiers
- CAS
57321-63-8、59039-21-3- PubChem CID
- 42268
- DTXSID
DTXSID00872042- UNII
- 143JDA791V
- Nikkaji
- J151.961A
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 216
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP5.53
Physicochemical properties
- Melting point
- 54 · 54-55 °C
- Boiling point
- 183 °C · 183 °C(Press: 11 Torr)
- Density
- 1.396 · 1.396±0.06 g/cm3(Predicted)
- Henry's Law Constant
- 3 · 3.0×10-2 mol/(m3Pa) at 25℃, Kurz and Ballschmiter (1999)
- FDA UNII
- 143 JDA791V · 143JDA791V
Chemistry & industry
Applications
Uses2,4,4''-Trichlorodiphenyl Ether is a standard for environmental testing and research. Substance for the QSPR/QSAR models for prediction of physico-chemical properties and biological activity of polychlorinated diphenyl ethers.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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