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| CAS No.: | 21615-29-2 |
|---|---|
| Name: | N-[3-[bis(2-hydroxyethyl)amino]-4-ethoxyphenyl]acetamide |
| Molecular Structure: | |
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| Formula: | C14H22N2O4 |
| Molecular Weight: | 282.34 |
| Synonyms: | p-Acetophenetidide,3'-[bis(2-hydroxyethyl)amino]- (6CI,7CI,8CI);3-[Bis(2-hydroxyethyl)amino]-4-ethoxyacetanilide;5-Acetamido-2-ethoxy-N,N-bis(hydroxyethyl)aniline; |
| EINECS: | 244-474-9 |
| Density: | 1.232g/cm3 |
| Boiling Point: | 518.7 °C at 760 mmHg |
| Flash Point: | 267.5 °C |
| PSA: | 85.52000 |
| LogP: | 1.48420 |
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- Total:3 Page 1 of 1 1
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Consensus Reports
Specification
The 3'-(Bis(2-hydroxyethyl)amino)-p-aceto phenetidide, with CAS registry number 21615-29-2, has the systematic name of N-{3-[bis(2-hydroxyethyl)amino]-4-ethoxyphenyl}acetamide. And its IUPAC name is the same one. What's more, its classification code is Skin / Eye Irritant.
Physical properties of 3'-(Bis(2-hydroxyethyl)amino)-p-aceto phenetidide: (1)ACD/LogP: 0.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.29; (4)ACD/LogD (pH 7.4): 0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.66; (8)ACD/KOC (pH 7.4): 30.39; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 51.24 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 78.48 cm3; (15)Molar Volume: 229 cm3; (16)Polarizability: 31.11×10-24cm3; (17)Surface Tension: 54.5 dyne/cm; (18)Enthalpy of Vaporization: 83.31 kJ/mol; (19)Vapour Pressure: 1.38E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccc(OCC)c(c1)N(CCO)CCO)C
(2)InChI: InChI=1/C14H22N2O4/c1-3-20-14-5-4-12(15-11(2)19)10-13(14)16(6-8-17)7-9-18/h4-5,10,17-18H,3,6-9H2,1-2H3,(H,15,19)
(3)InChIKey: NYYMEJVPXASCKD-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C14H22N2O4/c1-3-20-14-5-4-12(15-11(2)19)10-13(14)16(6-8-17)7-9-18/h4-5,10,17-18H,3,6-9H2,1-2H3,(H,15,19)
(5)Std. InChIKey: NYYMEJVPXASCKD-UHFFFAOYSA-N
The toxicity data is as follows:
| 1. | eye-rbt 100 mg/24H MOD | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,100. |