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CAS No.: | 2781-11-5 |
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Name: | Diethyl bis(2-hydroxyethyl)aminomethylphosphonate |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C9H22NO5P |
Molecular Weight: | 255.251 |
Synonyms: | Phosphonic acid, [[bis(2-hydroxyethyl)amino]methyl]-, diethyl ester (7CI,8CI,9CI);Adeka FC450;Diethyl [(diethanolamino)methyl]phosphonate;Diethyl [N,N-bis(2-hydroxyethyl)amino]methanephosphonate;Diethyl [[N,N-bis(2-hydroxyethyl)amino]methyl]phosphonate;Diethyl [[bis(2-hydroxyethyl)amino]methyl]phosphonate;FC 450;Fyrol 6;Levagard 4090;Levagard 4090N;NSC 82342;Diethyl bis(2-hydroxyethyl)aminomethylphosphonate; |
EINECS: | 220-482-8 |
Density: | 1.18 g/cm3 |
Boiling Point: | 398.84 °C at 760 mmHg |
Flash Point: | 195.011 °C |
Solubility: | 1000g/L |
Appearance: | Clear Yellow-amber Liquid |
PSA: | 89.04000 |
LogP: | 0.49660 |
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Reported in EPA TSCA Inventory.
The Diethyl bis(2-hydroxyethyl)aminomethylphosphonate, with the CAS registry number 2781-11-5, is also known as Diethyl [N,N-bis(2-hydroxyethyl)amino]methanephosphonate. Its EINECS number is 220-482-8. This chemical's molecular formula is C9H22NO5P and molecular weight is 255.25. What's more, its systematic name is Diethyl {[bis(2-hydroxyethyl)amino]methyl}phosphonate.
Physical properties of Diethyl bis(2-hydroxyethyl)aminomethylphosphonate are: (1)ACD/LogP: 0.057; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.36; (4)ACD/LogD (pH 7.4): 0.05; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 9.81; (8)ACD/KOC (pH 7.4): 25.09; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 89.04 Å2; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 60.9 cm3; (15)Molar Volume: 216.233 cm3; (16)Polarizability: 24.143×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 195.011 °C; (20)Enthalpy of Vaporization: 75.076 kJ/mol; (21)Boiling Point: 398.84 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OCC)(OCC)CN(CCO)CCO
(2)Std. InChI: InChI=1S/C9H22NO5P/c1-3-14-16(13,15-4-2)9-10(5-7-11)6-8-12/h11-12H,3-9H2,1-2H3
(3)Std. InChIKey: CCJKFLLIJCGHMO-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD | oral | > 5gm/kg (5000mg/kg) | Journal of Toxicology and Environmental Health. Vol. 23, Pg. 295, 1988. | |
rabbit | LD | skin | > 5gm/kg (5000mg/kg) | Journal of Toxicology and Environmental Health. Vol. 23, Pg. 295, 1988. | |
rat | LD | oral | > 5gm/kg (5000mg/kg) | Journal of Toxicology and Environmental Health. Vol. 23, Pg. 295, 1988. | |
rat | LD | skin | > 5gm/kg (5000mg/kg) | Journal of Toxicology and Environmental Health. Vol. 23, Pg. 295, 1988. |