Triethyl 2-chloro-2-phosphonoacetate
Basic information
- CAS
7071-12-7- Standard SMILES
CCOC(=O)C(Cl)P(=O)(OCC)OCC- InChIKey
PCDXCIMROXIFBI-UHFFFAOYSA-N- Molecular formula
- C8H16ClO5P
- Average molar mass
- 258.63 g/mol
- Monoisotopic mass
- 258.0423883
Names & identifiers
- Preferred name
- Triethyl 2-chloro-2-phosphonoacetate
- IUPAC
- ethyl 2-chloro-2-diethoxyphosphorylacetate
- English name
- Triethyl 2-chloro-2-phosphonoacetate
- Molecular formula
- C8H16ClO5P
- Molecular weight
- 258.64
Names & synonyms
Triethyl 2-chloro-2-phosphonoacetate7071-12-7DTXSID20394079RefChem:386113DTXCID80344939626-541-8Ethyl 2-chloro-2-(diethoxyphosphoryl)acetateMFCD00192516ethyl 2-chloro-2-diethoxyphosphorylacetateC8H16ClO5PEthyl 2-chloro-2-diethoxyphosphoryl-acetateAcetic acid, chloro(diethoxyphosphinyl)-, ethyl ester
Show more names
TRIETHYL CHLOROPHOSPHONOACETATETriethyl 2-chlorophosphonoacetateETHYL CHLORO(DIETHYLPHOSPHONO)ACETATETriethyl 2-chloro-2-phosphonoacetate 97%TRIETHYL 2-CHLORO-2-PHOSPHONOACETATE, 97 %ACETIC ACID, CHLOROPHOSPHONO-, TRIETHYL ESTER2-CHLORO-2-PHOSPHONOACETIC ACID TRIETHYL ESTER
SCHEMBL1651880PCDXCIMROXIFBI-UHFFFAOYSA-NTriethyl 2-Chloro-2-phosphoacetateAKOS015904524Ethyl chloro(diethoxyphosphoryl)acetateSY032416Triethyl 2-chloro-2-phosphonoacetate, 97%CS-0204364
Database identifiers
- CAS
7071-12-7- PubChem CID
- 3604459
- DTXSID
DTXSID20394079- EC Number
- 626-541-8
- Nikkaji
- J3.076.723C
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Boiling point
- 93 · 93-95 °C0.01 mm Hg(lit.)
- Density
- 1.21 g/mL · 1.21 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.446(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Store at R.T.
- form
- liquid
- Appearance
- Colorless to light yellow Liquid
- InChI
- 1S/C8H16ClO5P/c1-4-12-8(10)7(9)15(11,13-5-2)14-6-3/h7H,4-6H2,1-3H3
- InChIKey
- PCDXCIMROXIFBI-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(Cl)P(=O)(OCC)OCC
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-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 40 reports by companies from 3 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
- 26-36/37/39
- 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-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesTriethyl 2-chloro-2-phosphonoacetate is a reagent that is used in the synthesis of isotope labelled Mutagen X (MX), which is a chlorinated furanone that accounts for more of the mutagenic activity of drinking water than any other disinfection byproduct. DNA damages provoked by the six mutagens (furylframide, MX, 4-nitroquinoline N-oxide, sodium azide, 1-nitropyrene, and captan) used in the present study have been known to subject to the nucleotide excision repair system.
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Compound notes
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