Triethyl 2,2-dichloro-2-phosphonoacetate - CAS 5823-12-1

Catalog:	BB029973
Product Name:	Triethyl 2,2-dichloro-2-phosphonoacetate
CAS:	5823-12-1
Synonyms:	ethyl 2,2-dichloro-2-diethoxyphosphorylacetate

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Computed Properties

IUPAC Name:	ethyl 2,2-dichloro-2-diethoxyphosphorylacetate
Description:	Triethyl 2,2-dichloro-2-phosphonoacetate (CAS# 5823-12-1) is also used as a reagent for cotton insecticides preparations.
Molecular Weight:	293.08
Molecular Formula:	C8H15Cl2O5P
Canonical SMILES:	CCOC(=O)C(P(=O)(OCC)OCC)(Cl)Cl
InChI:	InChI=1S/C8H15Cl2O5P/c1-4-13-7(11)8(9,10)16(12,14-5-2)15-6-3/h4-6H2,1-3H3
InChI Key:	PNIZABWIGNVQCB-UHFFFAOYSA-N
Boiling Point:	84-86 °C / 0.01 mmHg (lit.)
Purity:	98 %
Density:	1.289 g/cm³
MDL:	MFCD00192517
LogP:	2.94700

Publication Number	Title	Priority Date
WO-2018103058-A1	Inhibitors of bruton's tyrosine kinase and methods of their use	20161209
AU-2016366546-A1	Inhibitors of bruton's tyrosine kinase and methods of their use	20151210
CA-3007993-A1	Inhibitors of bruton's tyrosine kinase and methods of their use	20151210
EP-3386992-A1	Inhibitors of bruton's tyrosine kinase and methods of their use	20151210
EP-3386992-B1	Inhibitors of bruton's tyrosine kinase and methods of their use	20151210

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Related Functional Groups

Phosphorus Compounds

[84962-98-1]
3-(Trihydroxysilyl)propyl methylphosphonate, monosodium salt solution
[1263034-19-0]
3-Methoxybenzylphosphonic acid
[169689-05-8]
1S,2S-DHAC-Phenyl Trost Ligand
[194931-67-4]
DIETHYL METHYLENEBISPHOSPHONATE-P,P'-DILITHIUM SALT
[2404-75-3]
Diethyl n-butanephosphonate
[55552-24-4]
Ethyl (diphenylphosphino)acetate

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	272
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	292.0034160
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	292.0034160
Rotatable Bond Count:	8
Topological Polar Surface Area:	61.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7