CAS 1067-71-6 1-Diethoxyphosphorylpropan-2-one (HCID 14028)

Names & identifiers

Preferred name: 1-Diethoxyphosphorylpropan-2-one
IUPAC: 1-diethoxyphosphorylpropan-2-one
English name: Diethyl (2-oxopropyl)phosphonate
Molecular formula: C7H15O4P
Molecular weight: 194.17

Names & synonyms

1-diethoxyphosphorylpropan-2-oneRefChem:432077682-094-9Diethyl (2-oxopropyl)phosphonate1067-71-6DIETHYL ACETONYLPHOSPHONATEMFCD00044728(2-Oxopropyl)phosphonic Acid Diethyl EsterAcetonylphosphonic Acid Diethyl Ester(2-oxo-propyl)-phosphonic acid diethyl esterDiethyl(2-oxopropyl)phosphonatediethyl 2-oxopropylphosphonate

Show more names

AURORA KA-1476DIETHYL ACETYLPHOSPHONATEDiethyl (2-oxopropyl)phosphoteDiethyle(2-oxopropyl)phosphonateDiethyl(2-Oxopropyl)phosphonate>

Phosphonic acid, (2-oxopropyl)-, diethyl esterNSC408852Diethyl acetylmethylphosphonateSCHEMBL2468131-Diethoxyphosphinyl-2-propanoneDTXSID901477311-diethoxyphosphoryl-propan-2-oneSTR04005

Database identifiers

CAS: 1067-71-6
PubChem CID: 14028
DTXSID: DTXSID90147731
EC Number: 682-094-9
Nikkaji: J584.455J

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 12
Formal charge: 0
Complexity: 180

Physicochemical properties

Boiling point: 126 °C9 · 126 °C9 mm Hg(lit.)
Density: 1.01 g/mL · 1.01 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.433(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: Miscible with tetrahydrofuran, ether, dichloromethane and chloroform.
form: Liquid
color: Clear colorless to light yellow
InChI: InChI=1S/C7H15O4P/c1-4-10-12(9,11-5-2)6-7(3)8/h4-6H2,1-3H3
InChIKey: RSAFKRSMGOSHRK-UHFFFAOYSA-N
SMILES: P(CC(=O)C)(=O)(OCC)OCC
CAS DataBase Reference: 1067 · 1067-71-6(CAS DataBase Reference)
UNSPSC Code: 12352108 · 12352108
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319-H335
Precautionary statements: 305 · P305+P351+P338
PPE: Eyeshields, Gloves
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29319090 · 29319090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Danger

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (33.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 3 reports by companies.；There are 2 notifications provided by 2 of 3 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Dam. 1 (33.3%)；Eye Irrit. 2A (33.3%)；Acute Tox. 4 (33.3%)；STOT SE 3 (33.3%)；Aquatic Chronic 2 (33.3%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29319090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H315-H319-H335
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

UsesDiethyl (2-Oxopropyl)phosphonate, is used in the preparation of enantipure acetoxyalkanephosphonates thru dynamic enzymic kinetic resolution alpha- and beta-hydroxalkanephosphonates.

Preparation methods · 1 item

PreparationThe synthesis steps of Diethyl (2-oxopropyl)phosphonate are as follows: S1. Add 5 kg of triethyl phosphite and 2 kg of chloroacetone to a reaction vessel, reflux at 120°C for 7 hours, and distill off excess triethyl phosphite to obtain the phosphate salt; S2. Add the phosphate salt obtained in step S1 to the reaction vessel, dissolve it in 15 L of tetrahydrofuran, cool to 0°C, and add 1.3 kg of 60% sodium hydride in batches, stirring for 30 minutes to obtain Diethyl (2-oxopropyl)phosphonate.