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117196-73-3

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Basic Information
CAS No.: 117196-73-3
Name: DIETHYL(AMINOMETHYL)PHOSPHONATE OXALATE SALT
Molecular Structure:
Molecular Structure of 117196-73-3 (DIETHYL(AMINOMETHYL)PHOSPHONATE OXALATE SALT)
Formula: C7H16NO7P
Molecular Weight: 257.18
Synonyms: Diethyl (aminomethyl)phosphonate ethanedioate;Diethyl (aminomethyl)phosphonate oxalate salt;
Melting Point: 118-126 °C
Boiling Point: 228.2 °C at 760 mmHg
Flash Point: 91.8 °C
Appearance: white powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 37/39-26
PSA: 145.96000
LogP: 1.02460
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Specification

The Phosphonic acid, P-(aminomethyl)-, diethyl ester, ethanedioate (1:1), with the CAS registry number 117196-73-3, is also known as Diethyl (aminomethyl)phosphonate oxalate salt. This chemical's molecular formula is C7H16NO7P and molecular weight is 257.18. What's more, its systematic name is diethyl (aminomethyl)phosphonate ethanedioate. It should be sealed and stored in a cool and dry place.

Physical properties of Phosphonic acid, P-(aminomethyl)-, diethyl ester, ethanedioate (1:1) are: (1)ACD/LogP: -0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.13; (4)ACD/LogD (pH 7.4): -0.66; (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): 8.39; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 48.58 Å2; (13)Flash Point: 91.8 °C; (14)Enthalpy of Vaporization: 46.48 kJ/mol; (15)Boiling Point: 228.2 °C at 760 mmHg; (16)Vapour Pressure: 0.0743 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OCC)(OCC)CN.O=C(O)C(=O)O
(2)InChI: InChI=1S/C5H14NO3P.C2H2O4/c1-3-8-10(7,5-6)9-4-2;3-1(4)2(5)6/h3-6H2,1-2H3;(H,3,4)(H,5,6)
(3)InChIKey: OVHZWLGNOJBTDI-UHFFFAOYSA-N