Phenyl 5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-ylcarbamate

Substructure search Find similar structures

Basic information

CAS: 321679-62-3
Standard SMILES: O=C(NC1(C(Cl)(Cl)Cl)Oc2cc(Cl)c(Cl)cc2O1)Oc1ccccc1
InChIKey: VMRYITBBXYPFLC-UHFFFAOYSA-N
Molecular formula: C15H8Cl5NO4
Average molar mass: 443.5 g/mol
Monoisotopic mass: 440.889596

Names & identifiers

Preferred name: Phenyl 5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-ylcarbamate
IUPAC: phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
English name: Phenyl 5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-ylcarbamate
Molecular weight: 443.49

Names & synonyms

DTXSID501127016AKOS003621189PHENYL 5,6-DICHLORO-2-(TRICHLOROMETHYL)-1,3-BENZODIOXOL-2-YLCARBAMATE321679-62-3ST080310Carbamic acid, [5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-, phenyl esterN-[5,6-dichloro-2-(trichloromethyl)benzo[d]1,3-dioxolen-2-yl]phenoxycarboxamid ePhenyl [5,6-dichloro-2-(trichloromethyl)-2H-1,3-benzodioxol-2-yl]carbamate

Database identifiers

CAS: 321679-62-3
PubChem CID: 1242879
DTXSID: DTXSID501127016

Properties

Computed structural properties

XLogP: 6.1
Topological polar surface area: 56.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 25
Formal charge: 0
Complexity: 479

Physicochemical properties

Boiling point: 516.766 · 516.766±50.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.704 · 1.704±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 6.922 · 6.922±0.20(predicted)

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…