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molecular formula C4H8Cl4NOP B028206 Bis(2-chloroethyl)phosphoramidic dichloride CAS No. 127-88-8

Bis(2-chloroethyl)phosphoramidic dichloride

Cat. No. B028206
M. Wt: 258.9 g/mol
InChI Key: IQPMYTNILJQKBS-UHFFFAOYSA-N
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Patent
US04739095

Procedure details

Phosphorous oxychloride (0.15 mol) in 100 ml. THF are mixed dropwise at 10° C. with bis-chloroethylamine (0.1 mol) in 100 ml. THF and triethylamine (0.15 mol). After ending of the reaction (TLC verification), triethylamine hydrochloride is filtered off and the filtrate, after the addition of 50 ml. toluene, evaporated. The oily residue is immediately further reacted.
Quantity
0.15 mol
Type
reactant
Reaction Step One
Quantity
0.15 mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Four
Quantity
0.1 mol
Type
reactant
Reaction Step Five
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Five

Identifiers

REACTION_CXSMILES
[P:1]([Cl:5])(Cl)([Cl:3])=[O:2].[Cl:6][CH2:7][CH2:8][NH:9][CH2:10][CH2:11][Cl:12].C(N(CC)CC)C.Cl.C(N(CC)CC)C>C1COCC1>[Cl:6][CH2:7][CH2:8][N:9]([CH2:10][CH2:11][Cl:12])[P:1]([Cl:5])([Cl:3])=[O:2] |f:3.4|

Inputs

Step One
Name
Quantity
0.15 mol
Type
reactant
Smiles
P(=O)(Cl)(Cl)Cl
Step Two
Name
Quantity
0.15 mol
Type
reactant
Smiles
C(C)N(CC)CC
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
Cl.C(C)N(CC)CC
Step Four
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
C1CCOC1
Step Five
Name
Quantity
0.1 mol
Type
reactant
Smiles
ClCCNCCCl
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
C1CCOC1

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

FILTRATION
Type
FILTRATION
Details
is filtered off
ADDITION
Type
ADDITION
Details
the filtrate, after the addition of 50 ml
CUSTOM
Type
CUSTOM
Details
toluene, evaporated
CUSTOM
Type
CUSTOM
Details
The oily residue is immediately further reacted

Outcomes

Product
Name
Type
Smiles
ClCCN(P(=O)(Cl)Cl)CCCl

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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