Triethyl 2,2-dichloro-2-phosphonoacetate
Basic information
- CAS
5823-12-1- Standard SMILES
CCOC(=O)C(Cl)(Cl)P(=O)(OCC)OCC- InChIKey
PNIZABWIGNVQCB-UHFFFAOYSA-N- Molecular formula
- C8H15Cl2O5P
- Average molar mass
- 293.08 g/mol
- Monoisotopic mass
- 292.003416
Names & identifiers
- Preferred name
- Triethyl 2,2-dichloro-2-phosphonoacetate
- IUPAC
- ethyl 2,2-dichloro-2-diethoxyphosphorylacetate
- English name
- TRIETHYL 2,2-DICHLORO-2-PHOSPHONOACETATE
- Molecular formula
- C8H15Cl2O5P
- Molecular weight
- 293.08
Names & synonyms
Triethyl 2,2-dichloro-2-phosphonoacetateRefChem:899469621-801-75823-12-1ethyl 2,2-dichloro-2-diethoxyphosphorylacetateTRIETHYL2,2-DICHLORO-2-PHOSPHONOACETATEEthyl 2,2-dichloro-2-diethoxyphosphoryl-acetateMFCD00192517SBB057702ethyl 2-(diethoxycarbonyl)-2,2-dichloroacetateC8H15Cl2O5PSCHEMBL18956879
Show more names
LABOTEST-BB LT00452250Triethyl 2,2-dichloro-2-phosphonoacetate 98%Ethyl 2,2-dichloro-2-diethylphosphonoacetateDIETHYL DICHLORO ETHOXYCARBONYLMETHYL PHOSPHONATEDiethyl dichloro ethoxycarbonylmethyl phosphonate, 98 %Acetic acid, 2,2-dichloro-2-(diethoxyphosphinyl)-, ethyl ester
DTXSID60393920AKOS017343311Ethyl dichloro(diethoxyphosphoryl)acetateST51006872Diethyl dichloro(ethoxycarbonyl)methylphosphonateTriethyl 2,2-dichloro-2-phosphonoacetate, 98%Dichloro-(diethoxy-phosphoryl)-acetic acid ethyl ester
Database identifiers
- CAS
5823-12-1- PubChem CID
- 3587902
- DTXSID
DTXSID60393920- EC Number
- 621-801-7
- Nikkaji
- J1.156.735E
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 272
Experimental & physicochemical properties
SpringerMaterials Properties31P nuclear magnetic resonance spectrum
Physicochemical properties
- Boiling point
- 84 · 84-86 °C/0.01 mmHg (lit.)
- Density
- 1.289 g/mL · 1.289 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.456(lit.)
- Flash point
- 230 °F · >230 °F
- InChI
- 1S/C8H15Cl2O5P/c1-4-13-7(11)8(9,10)16(12,14-5-2)15-6-3/h4-6H2,1-3H3
- InChIKey
- PNIZABWIGNVQCB-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(Cl)(Cl)P(=O)(OCC)OCC
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- 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
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 2,2-Dichloro-2-diethoxyphosphorylacetate acts as a reagent in the synthesis of halogenated phosphonoacetate esters. It is also used as a reagent for cotton insecticides preparations.
Suppliers
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Related reactions
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Compound notes
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