Basic information
- CAS
6055-48-7- Standard SMILES
Cc1ccccc1OCC(COC(O)C(Cl)(Cl)Cl)OC(O)C(Cl)(Cl)Cl- InChIKey
IPVVZYZTTKHXKK-UHFFFAOYSA-N- Molecular formula
- C14H16Cl6O5
- Average molar mass
- 477 g/mol
- Monoisotopic mass
- 473.91289
Names & identifiers
- Preferred name
- Toloxychlorinol
- IUPAC
- 2,2,2-trichloro-1-[3-(2-methylphenoxy)-2-(2,2,2-trichloro-1-hydroxyethoxy)propoxy]ethanol
- English name
- Toloxychlorinol
- Molecular formula
- C14H16Cl6O5
- Molecular weight
- 476.99
Names & synonyms
ToloxychlorinolMyavanToloxichloralumToloxiclorinolToloxychloralToloxychlorinolumToloxychlorinol [INN]6055-48-7Toloxiclorinol [INN-Spanish]Toloxychlorinolum [INN-Latin]UNII-A41Z78SD75NC 1318
Show more names
NC-1318Toloxychorinol2,3-Bis(2,2,2-trichloro-1-hydroxyethoxy)-1-(o-tolyloxy)propane1,1'-[1-(o-Tolyloxymethyl)ethylenebisoxy]bis[2,2,2-trichloroethanol]Ethanol, 1,1'-[[1-[(2-methylphenoxy)methyl]-1,2-ethanediyl]bis(oxy)]bis[2,2,2-trichloro-
BRN 3483275TOLOXICHLORAL1,1'-(3-o-Tolyloxypropylenedioxy)-bis(2,2,2-trichloroethanol)A41Z78SD751-(o-Methylphenoxy)-2,3-bis(2,2,2-trichloro-1-hydroxy)propane1-(o-Toluoxy)-2,3-bis(2,2,2-trichloro-1-hydroxyethoxy)propane1,1'-((o-Tolyloxymethyl)ethylenedioxy)-bis(2,2,2-trichloroethanol)4-06-00-01954 (Beilstein Handbook Reference)
Database identifiers
- CAS
6055-48-7- PubChem CID
- 71215
- DTXSID
DTXSID50863682- ChEMBL
CHEMBL2107227- UNII
- A41Z78SD75
- Nikkaji
- J8.339I
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 68.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 389
Physicochemical properties
- Boiling point
- 476.6 · 476.6±45.0 °C(Predicted)
- Density
- 1.558 · 1.558±0.06 g/cm3(Predicted)
- pka
- 10.43 · 10.43±0.20(Predicted)
- FDA UNII
- 41 Z78SD75 · A41Z78SD75
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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