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108217-08-9 molecular structure
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2,2,2-trichloroethyl N-[bromo(diethoxyphosphoryl)methyl]carbamate

ChemBase ID: 74952
Molecular Formular: C8H14BrCl3NO5P
Molecular Mass: 421.437221
Monoisotopic Mass: 418.88585422
SMILES and InChIs

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

Cite this record

CBID:74952 http://www.chembase.cn/molecule-74952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
108217-08-9
MDL Number
MFCD04038929
PubChem SID
162039870
PubChem CID
2773740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR10739 external link Add to cart Please log in.
Data Source Data ID
PubChem 2773740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.731752  H Acceptors
H Donor LogD (pH = 5.5) 3.4178045 
LogD (pH = 7.4) 3.4000018  Log P 3.4180372 
Molar Refractivity 77.8368 cm3 Polarizability 31.097519 Å3
Polar Surface Area 73.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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