Basic information
- CAS
54091-78-0- Standard SMILES
CCOP(=O)(CSCC)OCC- InChIKey
FTTKKJQNGIJGOC-UHFFFAOYSA-N- Molecular formula
- C7H17O3PS
- Average molar mass
- 212.25 g/mol
- Monoisotopic mass
- 212.06360257
Names & identifiers
- Preferred name
- Diethyl ((ethylthio)methyl)phosphonate
- IUPAC
- 1-[ethoxy(ethylsulfanylmethyl)phosphoryl]oxyethane
- English name
- DIETHYL (ETHYLTHIOMETHYL)PHOSPHONATE
- Molecular formula
- C7H17O3PS
- Molecular weight
- 212.25
Names & synonyms
Diethyl ((ethylthio)methyl)phosphonateDiethyl [(ethylthio)methyl]phosphonateEINECS 258-971-3NSC 140826DTXSID20202428RefChem:586983DTXCID20124919258-971-354091-78-0Diethyl (ethylthiomethyl)phosphonateDiethyl ethylthiomethanephosphonatediethyl(ethylthiomethyl)phosphonate
Show more names
Diethyl (ethylthiomethyl)phosphonate 97%Ethylthiomethylphosphonic acid diethyl ester[(Ethylthio)methyl]phosphonic acid diethyl esterPhosphonic acid, P-[(ethylthio)methyl]-, diethyl ester
1-[ethoxy(ethylsulfanylmethyl)phosphoryl]oxyethaneMFCD00009269THV9NZ2JPANSC-140826NSC140826diethyl [(ethylsulfanyl)methyl]phosphonateUNII-THV9NZ2JPASCHEMBL3889468
Database identifiers
- CAS
54091-78-0- PubChem CID
- 97655
- DTXSID
DTXSID20202428- UNII
- THV9NZ2JPA
- EC Number
- 258-971-3
- Nikkaji
- J279.580I
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 60.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 142
Physicochemical properties
- Boiling point
- 127 · 127-127.5 °C(Press: 7 Torr)
- Density
- 1.097 g/mL · 1.097 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.464(lit.)
- Flash point
- 230 °F · >230 °F
- form
- liquid
- InChI
- 1S/C7H17O3PS/c1-4-9-11(8,10-5-2)7-12-6-3/h4-7H2,1-3H3
- InChIKey
- FTTKKJQNGIJGOC-UHFFFAOYSA-N
- SMILES
- CCOP(=O)(CSCC)OCC
- FDA UNII
- 9 NZ2JPA · THV9NZ2JPA
- UNSPSC Code
- 12352108 · 12352108
- 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
- target organs
- Respiratory system
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
- ridadr
- UN 3334
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- 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
UsesReactant for:Preparation of spiro and fused N,O-heterocyclic phosphonate esters as antibacterial and antifungal agentsPreparation of spiro-substituted pyrimidine phosphonate esters as antitumor agentsStereoselective Horner-Wadsworth-Emmons reactions
Suppliers8 total
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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