Phosphorochloridic acid, dimethyl ester
Basic information
- CAS
813-77-4- Standard SMILES
COP(=O)(Cl)OC- InChIKey
NGFFLHMFSINFGB-UHFFFAOYSA-N- Molecular formula
- C2H6ClO3P
- Average molar mass
- 144.49 g/mol
- Monoisotopic mass
- 143.97430836
Names & identifiers
- Preferred name
- Phosphorochloridic acid, dimethyl ester
- IUPAC
- [chloro(methoxy)phosphoryl]oxymethane
- English name
- Dimethyl phosphorochloridate
- Molecular formula
- C2H6ClO3P
- Molecular weight
- 144.49
Names & synonyms
813-77-4Dimethyl chlorophosphatePhosphorochloridic acid, dimethyl esterMethyl phosphorochloridateDTXSID90231043RefChem:862799DTXCID90153534629-400-9Dimethyl phosphorochloridate[chloro(methoxy)phosphoryl]oxymethaneDimethyl chlorophosphonateMFCD00117904
Show more names
Dimethyl phosphoryl chloridateDimethyl chloridophosphateDimethyl phosphochloridateDimethylphosphoryl chlorideDimethyl phosphorchloridate
Chlorodimethoxyphosphine oxidePhosphorochloridic acid dimethyl esterDimethyl Phosphorochloridate (90per cent)DimethylchlorophosphatedimethylphosphorochloridateDimethyl Phosphorochloridate (90%)ChlorodimethylphosphateDimethyl phosphorochloride
Database identifiers
- CAS
813-77-4- PubChem CID
- 101863
- DTXSID
DTXSID90231043- EC Number
- 629-400-9
- Nikkaji
- J24.093A
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 84.9
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 80 °C/25 · 80 °C/25 mmHg (lit.)
- Density
- 1.34 g/mL · 1.34 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.413(lit.)
- Flash point
- 230 °F · >230 °F
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly)
- form
- clear liquid
- color
- Colorless to Almost colorless
- Stability
- Hygroscopic, Moisture Sensitive
- InChI
- InChI=1S/C2H6ClO3P/c1-5-7(3,4)6-2/h1-2H3
- InChIKey
- NGFFLHMFSINFGB-UHFFFAOYSA-N
- SMILES
- P(Cl)(OC)(OC)=O
- CAS DataBase Reference
- 813 · 813-77-4
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
Danger
H300 (97.6%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 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 CategoriesAcute Tox. 2 (97.6%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2927 6.1/PG 1
- hs_code
- 29199000
- risk_code
- 26/27/28-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- T+
- safety_code
- 26-36/37/39-45-7/9
- hazard_class
- 6.1, 8
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard statements
- H300+H310+H330-H314
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
Chemistry & industry
Applications
UsesA phosphorylating agent
UsesDimethyl chlorophosphate may be used for the preparation of (E)-3-cyanophosphoenolpyruvate, by reaction with the potassium enolate of ethyl cyanopyruvate. It may be used for the synthesis of mono- and diphosphate esters of 2-arachidonyl glyceryl ether.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
26 records
Compound notes
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