Diethyl P-((methylthio)methyl)phosphonate
Basic information
- CAS
28460-01-7- Standard SMILES
CCOP(=O)(CSC)OCC- InChIKey
RAABCCZMKIIGJW-UHFFFAOYSA-N- Molecular formula
- C6.H15.O3.P.S
- Average molar mass
- 198.22 g/mol
- Monoisotopic mass
- 198.04795251
Names & identifiers
- Preferred name
- Diethyl P-((methylthio)methyl)phosphonate
- IUPAC
- 1-[ethoxy(methylsulfanylmethyl)phosphoryl]oxyethane
- English name
- Diethyl methylthiomethylphosphonate
- Molecular formula
- C6H15O3PS
- Molecular weight
- 198.22
Names & synonyms
28460-01-7RefChem:587257Diethyl P-((methylthio)methyl)phosphonateDiethyl methylthiomethylphosphonateDiethyl (methylthiomethyl)phosphonateDiethyl ((methylthio)methyl)phosphonateDiethyl(methylthiomethyl)phosphonate1-[ethoxy(methylsulfanylmethyl)phosphoryl]oxyethaneMFCD00015131(Methylthiomethyl)phosphonic Acid Diethyl EsterPhosphonic acid, P-[(methylthio)methyl]-, diethyl esterDiethyl (methylthiomethyl)phosphonate, 96%
Show more names
Diethyl ((methylthio)LABOTEST-BB LT00452170thiomethoxyphosphoric acidiethyl esterDiethyl(Methylthiomethyl)phosphonate>Methyl(diethoxyphosphinylmethyl) sulfideDiethyl P-[(methylthio)methyl]phosphonateDiethyl(methylthiomethyl)phosphonate, 98 %ETHYL ((METHYLTHIO)METHYL) ETHYLPHOSPHONATE
1-(ethoxy-(methylsulfanylmethyl)phosphoryl)oxyethanediethoxy(methylthiomethyl)phosphino-1-oneDiethyl (methylsulfanyl)methylphosphonatePhosphonic acid, [(methylthio)methyl]-, diethyl esterdiethyl [(methylsulfanyl)methyl]phosphonateFT-0624850A819458SCHEMBL161140
Database identifiers
- CAS
28460-01-7- PubChem CID
- 520377
- DTXSID
DTXSID70334329- EC Number
- 628-299-9
- Nikkaji
- J346.741D
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 60.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 130
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 119 · 119-120 °C10 mm Hg(lit.)
- Density
- 1.13 g/mL · 1.13 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.465(lit.)
- Flash point
- 215 °F · 215 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- It is insoluble in water.
- BRN
- 1705833 · 1705833
- InChI
- 1S/C6H15O3PS/c1-4-8-10(7,6-11-3)9-5-2/h4-6H2,1-3H3
- InChIKey
- RAABCCZMKIIGJW-UHFFFAOYSA-N
- SMILES
- CCOP(=O)(CSC)OCC
- CAS DataBase Reference
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 45 reports by companies from 5 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 & protection
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 3334
- hs_code
- 29310099
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Applications
UsesReactant for:Synthesis of (+)-minfiensine via organocatalytic Diels-Alder/amine cyclization and 6-exo-dig radical cyclizationPreparation of fused nitrogen, sulfur, and phosphorus containing-heterocycles and relevant difurylpyridazine phosphonates with antimicrobial activityPreparation of phosphorus and sulfur stereoisomers of Et menthyl [(methylsulfinyl)methyl]phosphonate
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
5 records
Compound notes
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