Trimethyl Phosphonoacetate - CAS 5927-18-4

Catalog:	BB030322
Product Name:	Trimethyl Phosphonoacetate
CAS:	5927-18-4
Synonyms:	2-dimethoxyphosphorylacetic acid methyl ester; methyl 2-dimethoxyphosphorylacetate

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Computed Properties

IUPAC Name:	methyl 2-dimethoxyphosphorylacetate
Description:	Trimethyl Phosphonoacetate (CAS# 5927-18-4) is the reagent for organic synthesis used in the Horner-Wadsworth-Emmons reaction or the Horner-Emmons modification.
Molecular Weight:	182.11
Molecular Formula:	C5H11O5P
Canonical SMILES:	COC(=O)CP(=O)(OC)OC
InChI:	InChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3
InChI Key:	SIGOIUCRXKUEIG-UHFFFAOYSA-N
Boiling Point:	265-268 ℃
Density:	1.125 g/cm³
MDL:	MFCD00008452
LogP:	0.64530

Publication Number	Title	Priority Date
CN-113512182-A	PBS (Poly Butylene succinate) resin composition and preparation method thereof	20210709
CN-113292487-A	Preparation method of pyroxsulam intermediate	20210606
CN-112588448-A	Composite collecting agent and application thereof in chalcopyrite flotation	20201218
CN-112266471-A	Preparation method of polybutylene adipate-terephthalate	20201113
CN-112280011-A	Preparation method of low-melting-index poly (butylene succinate)	20201113

PMID	Publication Date	Title	Journal
22706879	20120813	Organophosphorus reagents in organocatalysis: synthesis of optically active α-methylene-δ-lactones and δ-lactams	Chemistry (Weinheim an der Bergstrasse, Germany)
22418259	20120405	Kinetic mechanism of fuculose-1-phosphate aldolase from the hyperthermophilic archaeon Methanococcus jannaschii	Enzyme and microbial technology
16146407	20050915	Use of lithium hexafluoroisopropoxide as a mild base for Horner-Wadsworth-Emmons olefination of epimerizable aldehydes	Organic letters

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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:	170
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.03441044
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	182.03441044
Rotatable Bond Count:	5
Topological Polar Surface Area:	61.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.6