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Name |
Phosphonic acid,P-[(4-aminophenyl)methyl]-, diethyl ester |
EINECS | 243-504-8 |
CAS No. | 20074-79-7 | Density | 1.153 g/cm3 |
PSA | 71.36000 | LogP | 3.61610 |
Solubility | Soluble in methylene chloride, acetone and benzene. Insoluble in water. | Melting Point |
90-94 °C |
Formula | C11H18NO3P | Boiling Point | 383.3 °C at 760 mmHg |
Molecular Weight | 243.243 | Flash Point | 185.6 °C |
Transport Information | N/A | Appearance | beige to light brown crystals or cryst. powder |
Safety | 22-24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Phosphonic acid, ((4-aminophenyl)methyl)-, diethyl ester (9CI); |
Article Data | 17 |
The Phosphonic acid,P-[(4-aminophenyl)methyl]-, diethyl ester, with the CAS registry number 20074-79-7, is also known as Phosphonic acid, ((4-aminophenyl)methyl)-, diethyl ester (9CI). Its EINECS registry number is 243-504-8. This chemical's molecular formula is C11H18NO3P and molecular weight is 243.2393. What's more, its systematic name is called Diethyl (4-aminobenzyl)phosphonate. When you are dealing with this chemical, you should be very careful. It is toxic if in contact with skin or it is swallowed.
Physical properties about Phosphonic acid,P-[(4-aminophenyl)methyl]-, diethyl ester are: (1)ACD/LogP: 0.78; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 2.09; (6)ACD/BCF (pH 7.4): 2.3; (7)ACD/KOC (pH 5.5): 57.41; (8)ACD/KOC (pH 7.4): 63.22; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 48.58 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 64.3 cm3; (15)Molar Volume: 210.9 cm3; (16)Polarizability: 25.49×10-24 cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.153 g/cm3; (19)Flash Point: 185.6 °C; (20)Enthalpy of Vaporization: 63.18 kJ/mol; (21)Boiling Point: 383.3 °C at 760 mmHg; (22)Vapour Pressure: 4.44E-06 mmHg at 25 °C; (23)Melting Point: 90-94 °C.
Uses of Phosphonic acid,P-[(4-aminophenyl)methyl]-, diethyl ester: it is used to produce other chemicals. For example, it is used to produce Diethyl p-benzoylaminobenzylphosphonate.
The reaction occurs with reagent Et3N and solvent Benzene. It needs react for 2 hours. The yield is 80%.
You can still convert the following datas into molecular structure:
(1) SMILES: O=P(OCC)(OCC)Cc1ccc(N)cc1
(2) InChI: InChI=1/C11H18NO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9,12H2,1-2H3
(3) InChIKey: ZVAYUUUQOCPZCZ-UHFFFAOYAY
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05125, |