2,2,2-trichloroethyl N-[bromo(diethoxyphosphoryl)methyl]carbamate

• ChemBase ID: 74952
• Molecular Formular: C8H14BrCl3NO5P
• Molecular Mass: 421.437221
• Monoisotopic Mass: 418.88585422
• SMILES: P(=O)(C(NC(=O)OCC(Cl)(Cl)Cl)Br)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(NC(=O)OCC(Cl)(Cl)Cl)Br)OCC
• InChI: InChI=1S/C8H14BrCl3NO5P/c1-3-17-19(15,18-4-2)6(9)13-7(14)16-5-8(10,11)12/h6H,3-5H2,1-2H3,(H,13,14)
• InChIKey: IUJFSIXZTNNRGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl N-[bromo(diethoxyphosphoryl)methyl]carbamate
• IUPAC Traditional name: 2,2,2-trichloroethyl N-[bromo(diethoxyphosphoryl)methyl]carbamate
• Synonyms: Diethyl(TROC-amino)bromomethylphosphonate; Diethyl (bromo{[(2,2,2-trichloroethoxy)carbonyl]amino}methyl)phosphonate

Database IDs

• CAS Number: 108217-08-9
• MDL Number: MFCD04038929
• PubChem SID: 162039870
• PubChem CID: 2773740

CALCULATED PROPERTIES

• Acid pKa: 8.731752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4178045
• LogD (pH = 7.4): 3.4000018
• Log P: 3.4180372
• Molar Refractivity: 77.8368 cm^3
• Polarizability: 31.097519 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant