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| CAS No.: | 43051-46-3 |
|---|---|
| Name: | 3-Benzamidophenyliminodiethanol |
| Molecular Structure: | |
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| Formula: | C17H20N2O3 |
| Molecular Weight: | 300.35 |
| Synonyms: | 3'-[Bis(2-hydroxyethyl)amino]benzanilide; |
| EINECS: | 256-065-2 |
| Density: | 1.282 g/cm3 |
| Boiling Point: | 451.05 °C at 760 mmHg |
| Flash Point: | 226.587 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 72.80000 |
| LogP: | 1.80290 |
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Specification
The IUPAC name of 3-Benzamidophenyliminodiethanol is N-[3-[bis(2-hydroxyethyl)amino]phenyl]benzamide. With the CAS registry number 43051-46-3, it is also named as Benzanilide, 3'-(bis(2-hydroxyethyl)amino)-. The product's category is Intermediates of Dyes and Pigments. In addition, its molecular formula is C17H20N2O3 and molecular weight is 300.35.
The other characteristics of 3-Benzamidophenyliminodiethanol can be summarized as: (1)EINECS: 256-065-2; (2)ACD/LogP: 1.55; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.34; (5)ACD/LogD (pH 7.4): 1.55; (6)ACD/BCF (pH 5.5): 5.42; (7)ACD/BCF (pH 7.4): 8.84; (8)ACD/KOC (pH 5.5): 101.24; (9)ACD/KOC (pH 7.4): 165.21; (10)#H bond acceptors: 5; (11)#H bond donors: 3; (12)#Freely Rotating Bonds: 9; (13)Polar Surface Area: 42.01 Å2; (14)Index of Refraction: 1.669; (15)Molar Refractivity: 87.47 cm3; (16)Molar Volume: 234.3 cm3; (17)Polarizability: 34.67×10-24cm3; (18)Surface Tension: 63.6 dyne/cm; (19)Density: 1.281 g/cm3; (20)Flash Point: 226.6 °C; (21)Enthalpy of Vaporization: 74.82 kJ/mol; (22)Boiling Point: 451.1 °C at 760 mmHg; (23)Vapour Pressure: 6.35E-09 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccccc1)Nc2cccc(N(CCO)CCO)c2
(2)InChI: InChI=1/C17H20N2O3/c20-11-9-19(10-12-21)16-8-4-7-15(13-16)18-17(22)14-5-2-1-3-6-14/h1-8,13,20-21H,9-12H2,(H,18,22)
(3)InChIKey: OYTLLQHYKCEMGB-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C17H20N2O3/c20-11-9-19(10-12-21)16-8-4-7-15(13-16)18-17(22)14-5-2-1-3-6-14/h1-8,13,20-21H,9-12H2,(H,18,22)
(5)Std. InChIKey: OYTLLQHYKCEMGB-UHFFFAOYSA-N