CAS No.20074-79-7,DIETHYL 4-AMINOBENZYLPHOSPHONATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	20074-79-7
Name:	DIETHYL 4-AMINOBENZYLPHOSPHONATE
Article Data:	17

Formula:	C₁₁H₁₈NO₃P
Molecular Weight:	243.243
Synonyms:	Phosphonic acid, ((4-aminophenyl)methyl)-, diethyl ester (9CI);
EINECS:	243-504-8
Density:	1.153 g/cm³
Melting Point:	90-94 °C
Boiling Point:	383.3 °C at 760 mmHg
Flash Point:	185.6 °C
Solubility:	Soluble in methylene chloride, acetone and benzene. Insoluble in water.
Appearance:	beige to light brown crystals or cryst. powder
Safety:	22-24/25
PSA:	71.36000
LogP:	3.61610

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Specification

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^-24cm³; (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.

Phosphonic acid,P-[(4-aminophenyl)methyl]-, diethyl ester 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,