Basic information
- CAS
866-23-9- Standard SMILES
CCOP(=O)(OCC)C(Cl)(Cl)Cl- InChIKey
RVAQSYWDOSHWGP-UHFFFAOYSA-N- Molecular formula
- C5.H10.Cl3.O3.P
- Average molar mass
- 255.5 g/mol
- Monoisotopic mass
- 253.94331385
Names & identifiers
- Preferred name
- Diethyl (trichloromethyl)phosphonate
- IUPAC
- 1-[ethoxy(trichloromethyl)phosphoryl]oxyethane
- English name
- Diethyl (trichloromethyl)phosphonate
- Molecular formula
- C5H10Cl3O3P
- Molecular weight
- 255.46
Names & synonyms
Diethyl (trichloromethyl)phosphonateRefChem:587041622-785-4866-23-9Diethyl trichloromethylphosphonateDiethyltrichloromethylphosphonate1-[ethoxy(trichloromethyl)phosphoryl]oxyethaneRo 3-0658MFCD00013666Phosphonic acid, trichloromethyl-, diethyl esterPhosphonic acid, (trichloromethyl)-, diethyl esterAI3-18556
Show more names
Ro-30658TIMTEC-BB SBB008195diethyl trichloromethanephosphonateTrichloromethylphosphonic acid diethylDiethyl (trichloromethyl)phosphonate 97%(Trichloromethyl)phosphonic acid diethylDiethyl (Trichloromethyl)phosphonate >trichloromethyl-phosphonicacidiethylesterDIETHYL (TRICHLOROMETHYL)PHOSPHONATE, 97 %
WLN: GXGGPO&O2&O2(Trichloromethyl)phosphonic Acid Diethyl EsterNSC-46567CS-0151420EN300-7867510NSC 46567BRN 1210640C5H10Cl3O3P
Database identifiers
- CAS
866-23-9- PubChem CID
- 70085
- DTXSID
DTXSID50235688- UNII
- LKC8DWP2F4
- EC Number
- 622-785-4
- Nikkaji
- J7.147A
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Experimental & physicochemical properties
SpringerMaterials PropertiesViscosity
Density1.362 @25 °C
Physicochemical properties
- Boiling point
- 130 · 130-131 °C/14 mmHg (lit.)
- Density
- 1.362 g/mL · 1.362 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.463(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- color
- Colorless to Almost colorless
- Water Solubility
- 4.5 g/L · 4.5g/L(25 ºC)
- BRN
- 1210640 · 1210640
- InChI
- InChI=1S/C5H10Cl3O3P/c1-3-10-12(9,11-4-2)5(6,7)8/h3-4H2,1-2H3
- InChIKey
- RVAQSYWDOSHWGP-UHFFFAOYSA-N
- SMILES
- P(C(Cl)(Cl)Cl)(=O)(OCC)OCC
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 a-P304+P340-P405-P501a-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 26 · 26-36-60-36/37
- RIDADR
- 3278 · UN3278
- WGK Germany
- 3 · 3
- RTECS
- 988000 · TA0988000
- F
- 9 · 9-21
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29319000 · 29319000
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (11.1%)
Safety & protection
Protective Action Criteria (PAC)
2.4 [mg/m3]
26 [mg/m3]
160 [mg/m3]
Safety data
- F
- 9-21
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- TA0988000
- ridadr
- UN3278
- hs_code
- 29319000
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-60-36/37
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280a-P304+P340-P405-P501a-P261-P305+P351+P338
Chemistry & industry
Applications
UsesDiethyl (trichloromethyl)phosphonate may be used in the synthesis of chlorovinyl phosphonates via reaction with aldehydes and ketones.
General DescriptionAddition reaction of diethyl (trichloromethyl)phosphonate to olefins by non-chain catalytic reactions catalyzed by copper amine complexes has been reported. Irradiation of diethyl (trichloromethyl)phosphonate in MeCN is reported to afford corresponding monoesters and olefins, via photochemical type II elimination reaction.
Preparation methods
PreparationDiethyl trichloromethylphosphonate was also obtained from diethyltrimethylsilyl phosphite in 60 % yield, and from benzyldiethyl phosphite in the presence of dibenzoyl peroxide and an ultraviolet source in a radical induced reaction in 87 % yield (compared to 26 % without the dibenzoyl peroxide).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers48 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Aladdin Scientific[email protected]
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Related reactions
12 records
Compound notes
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