CAS No.5995-42-6,[[(2-hydroxyethyl)imino]bis(methylene)]bisphosphonic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5995-42-6
Name:	[[(2-hydroxyethyl)imino]bis(methylene)]bisphosphonic acid
Article Data:	9

Formula:	C₄H₁₃NO₇P₂
Molecular Weight:	249.097
Synonyms:	Phosphonicacid, [[(2-hydroxyethyl)imino]bis(methylene)]bis- (9CI);Phosphonic acid,[[(2-hydroxyethyl)imino]dimethylene]di- (6CI,7CI,8CI);(2-Hydroxyethylimino)bis(methylene)bisphosphonic acid;2-Hydroxyethylamino-N,N-bismethylene phosphonate;2-Hydroxyethylbis(phosphonomethyl)amine;2-Hydroxyethyliminodimethanephosphonic acid;Briquest 221-50A;Ethanolaminedi(methylenephosphonic acid);SPE 0101;{[(2-Hydroxyethyl)imino]bis(methylene)}bis(phosphonic acid);
EINECS:	227-833-4
Density:	1.81 g/cm³
Boiling Point:	612.637 °C at 760 mmHg
Flash Point:	324.312 °C
PSA:	158.15000
LogP:	-1.44890

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Specification

The Phosphonic acid, P,P'-[[(2-hydroxyethyl)imino]bis(methylene)]bis-, with the CAS registry number 5995-42-6, is also known as 2-Hydroxyethylamino-N,N-bismethylene phosphonate. Its EINECS number is 227-833-4. This chemical's molecular formula is C₄H₁₃NO₇P₂ and molecular weight is 249.10. What's more, its systematic name is {[(2-Hydroxyethyl)imino]bis(methylene)}bis(phosphonic acid).

Physical properties of Phosphonic acid, P,P'-[[(2-hydroxyethyl)imino]bis(methylene)]bis- are: (1)ACD/LogP: -1.348; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.37; (4)ACD/LogD (pH 7.4): -6.58; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 158.15 Å²; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 45.724 cm³; (15)Molar Volume: 137.64 cm³; (16)Polarizability: 18.126×10^-24cm³; (17)Surface Tension: 109.111999511719 dyne/cm; (18)Density: 1.81 g/cm³; (19)Flash Point: 324.312 °C; (20)Enthalpy of Vaporization: 104.291 kJ/mol; (21)Boiling Point: 612.637 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of Phosphonic acid, P,P'-[[(2-hydroxyethyl)imino]bis(methylene)]bis-: this chemical can be prepared by 2-chloro-ethanol and P,P'-(2-aza-propane-1,3-diyl)-bis-phosphonic acid at the temperature of 100 °C. This reaction will need reagent 40% NaOH and solvent H₂O with the reaction time of 6 hours. The yield is about 42%.

Phosphonic acid, P,P'-[[(2-hydroxyethyl)imino]bis(methylene)]bis- can be prepared by 2-chloro-ethanol and P,P'-(2-aza-propane-1,3-diyl)-bis-phosphonic acid at the temperature of 100 °C

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(O)(O)CN(CP(=O)(O)O)CCO
(2)Std. InChI: InChI=1S/C4H13NO7P2/c6-2-1-5(3-13(7,8)9)4-14(10,11)12/h6H,1-4H2,(H2,7,8,9)(H2,10,11,12)
(3)Std. InChIKey: YAWYUSRBDMEKHZ-UHFFFAOYSA-N