CAS 1067-87-4 Diethyl allylphosphonate (HCID 573014)

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Basic information

CAS: 1067-87-4
Standard SMILES: C=CCP(=O)(OCC)OCC
InChIKey: YPJHXRAHMUKXAE-UHFFFAOYSA-N
Molecular formula: C7H15O3P
Average molar mass: 178.17 g/mol
Monoisotopic mass: 178.07588097

Names & identifiers

Preferred name: Diethyl allylphosphonate
IUPAC: 3-diethoxyphosphorylprop-1-ene
English name: Diethyl allylphosphonate
Molecular formula: C7H15O3P
Molecular weight: 178.17

Names & synonyms

Diethyl allylphosphonate1067-87-4EC 619-646-5DTXSID10341431RefChem:587192DTXCID30292512619-646-53-diethoxyphosphorylprop-1-eneDIETHYLALLYLPHOSPHONATEMFCD00015134Allylphosphonic Acid Diethyl Esterdiethyl (prop-2-en-1-yl)phosphonate

Show more names

AURORA KA-1466Diethyl AllylphosphoteDIETHYL-(ALLYLPHOSPHONAT)DiethylAllylphosphonate>Allylphosphonic acid diethylDiethylallylphosphonate, 97 %Diethyl allylphosphonate, 95+%DIETHYL(2-PROPENYL)PHOSPHONATE

3-diethoxyphosphoryl-prop-1-eneallyl phosphonic acid diethyl esterGEO-028092-propenyl-phosphonic acid diethyl esterD3069D90145diethyl prop-2-en-1-ylphosphonatePhosphonic acid, 2-propenyl-, diethyl ester

Database identifiers

CAS: 1067-87-4
PubChem CID: 573014
DTXSID: DTXSID10341431
EC Number: 619-646-5
Nikkaji: J80.137B

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 146

Physicochemical properties

Boiling point: 46 °C/0.35 · 46 °C/0.35 mmHg (lit.)
Density: 1 · 1,035 g/cm3
bulk density: 1.022 g/mL · 1.022g/mL
vapor pressure: 55.2 Pa · 55.2Pa at 25℃
refractive index: 20 · n20/D 1.4340(lit.)
Flash point: 224 °F · 224 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
form: Liquid
color: Clear colorless
InChI: InChI=1S/C7H15O3P/c1-4-7-11(8,9-5-2)10-6-3/h4H,1,5-7H2,2-3H3
InChIKey: YPJHXRAHMUKXAE-UHFFFAOYSA-N
SMILES: P(CC=C)(=O)(OCC)OCC
LogP: 1.33 at · 1.33 at pH7
Surface tension: 56.4 · 56.4-60.9mN/m at 1g/L and 19℃
CAS DataBase Reference: 1067 · 1067-87-4(CAS DataBase Reference)
UNSPSC Code

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 17-11-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16553

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29319090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements

Chemistry & industry

Applications · 1 item

UsesReactant for: Copolymerization of phosphonated allyl monomers and maleic anhydrideEnantioselective synthesis of solamin type mono-THF acetogeninsRCM reaction yielding oxaphospholene and oxaphosphinene heterocyclesSynthesis of spongistatin 2 using Wittig couplingStereoselective synthesis of pentacyclic furanosteroidsPreparation of protected polyhydroxylated β -amino acid constitutents of microsclerodermins