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| CAS No.: | 813-78-5 |
|---|---|
| Name: | Dimethyl phosphate |
| Article Data: | 112 |
| Molecular Structure: | |
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|
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| Formula: | C2H7O4P |
| Molecular Weight: | 126.049 |
| Synonyms: | Methylphosphate ((CH3O)2(HO)PO) (6CI);DMP;Dimethyl hydrogen phosphate;Dimethylphosphate;NSC 2676;O,O-Dimethyl hydrogen phosphate;O,O-Dimethyl phosphate; |
| EINECS: | 212-389-6 |
| Density: | 1.314 g/cm3 |
| Boiling Point: | 159.8 °C at 760 mmHg |
| Flash Point: | 50.4 °C |
| Appearance: | clear colorless to yellow or brown liquid |
| Hazard Symbols: |
 Xi;  C
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 65.57000 |
| LogP: | 0.37960 |
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- Total:38 Page 1 of 1 1
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Reported in EPA TSCA Inventory.
Specification
The CAS registry number of Dimethyl phosphate is 813-78-5. The IUPAC name is dimethyl hydrogen phosphate. Its EINECS registry number is 212-389-6. In addition, the molecular formula is C2H7O4P and the molecular weight is 126.05. It can be prepared by trimethyl phosphate and barium hydroxide. It should be stored in a airtight, cool and dry place. What's more, it is syrupy pale yellow liquid and it can dissolve in water.
Physical properties about this chemical are: (1)ACD/LogP: -0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.42; (4)ACD/LogD (pH 7.4): -4.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.57 Å2; (13)Index of Refraction: 1.399; (14)Molar Refractivity: 23.21 cm3; (15)Molar Volume: 95.9 cm3; (16)Polarizability: 9.2 ×10-24cm3; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 1.314 g/cm3; (19)Flash Point: 50.4 °C; (20)Enthalpy of Vaporization: 43.72 kJ/mol; (21)Boiling Point: 159.8 °C at 760 mmHg; (22)Vapour Pressure: 1.28 mmHg at 25°C.
Uses of Dimethyl phosphate: it can be used as intermediate of solvent, pesticide and pharmaceutical. It can react with bromomethyl-benzene to get phosphoric acid benzyl ester-dimethyl ester. This reaction will need reagent CsF and solvent acetonitrile. The reaction time is 6 hours at ambient temperature. The yield is about 75%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OC)(OC)O
(2)InChI: InChI=1/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)
(3)InChIKey: KKUKTXOBAWVSHC-UHFFFAOYAW
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | unreported | 8714mg/kg (8714mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 50(3), Pg. 57, 1985. |