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CAS No.: | 1445-38-1 |
---|---|
Name: | DIETHYL ANILINOPHOSPHONATE |
Article Data: | 37 |
Molecular Structure: | |
Formula: | C10H16NO3 |
Molecular Weight: | 229.216 |
Synonyms: | Phosphoramidicacid, phenyl-, diethyl ester (6CI,7CI,8CI,9CI);DiethylN-phenylphosphoramidate;Diethyl phenylphosphoramidate;Diethylphosphoranilidate;NSC 16105; |
Density: | 1.173 g/cm3 |
Melting Point: | 91-94°C |
Boiling Point: | 290.6°C at 760 mmHg |
Flash Point: | 129.5°C |
Hazard Symbols: | Xi |
PSA: | 57.37000 |
LogP: | 3.35260 |
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This chemical is called Phosphoramidic acid, phenyl-, diethyl ester, and its systematic name is diethyl phenylphosphoramidate. With the molecular formula of C10H16NO3P, its molecular weight is 229.21. The CAS registry number of this chemical is 1445-38-1. Additionally, its classification code is Drug / Therapeutic Agent.
Other characteristics of the Phosphoramidic acid, phenyl-, diethyl ester can be summarised as followings: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.24; (6)ACD/BCF (pH 7.4): 13.24; (7)ACD/KOC (pH 5.5): 221.14; (8)ACD/KOC (pH 7.4): 221.15; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 48.58 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 60.12 cm3; (15)Molar Volume: 195.2 cm3; (16)Polarizability: 23.83×10-24cm3; (17)Surface Tension: 41.9 dyne/cm; (18)Density: 1.173 g/cm3; (19)Flash Point: 129.5 °C; (20)Enthalpy of Vaporization: 52.99 kJ/mol; (21)Boiling Point: 290.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00205 mmHg at 25°C.
Production method of this chemical: The Phosphoramidic acid, phenyl-, diethyl ester could be obtained by the reactants of aniline and phosphonic acid diethyl ester. This reaction needs the reagent of CCl4.
You can still convert the following datas into molecular structure:
1.SMILES: O=P(OCC)(OCC)Nc1ccccc1
2.InChI: InChI=1/C10H16NO3P/c1-3-13-15(12,14-4-2)11-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,11,12)
3.InChIKey: GESBKELMKMNZLZ-UHFFFAOYAF
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LDLo | intraperitoneal | 666mg/kg (666mg/kg) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) GASTROINTESTINAL: OTHER CHANGES | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 42, Pg. 495, 1953. |