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| CAS No.: | 131179-95-8 |
|---|---|
| Name: | Efaproxiral |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C20H23NO4 |
| Molecular Weight: | 341.407 |
| Synonyms: | 2-[4-[[[(3,5-Dimethylphenyl)amino]carbonyl]methyl]phenoxy]-2-methylpropionicacid;Efaproxiral;RSR 13; |
| EINECS: | 1806241-263-5 |
| Density: | 1.202g/cm3 |
| Melting Point: | 48-50°C |
| Boiling Point: | 554.5 °C at 760 mmHg |
| Flash Point: | 289.2 °C |
| PSA: | 75.63000 |
| LogP: | 3.79960 |
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Specification
The Efaproxiral with the CAS number 131179-95-8 is also called Propanoic acid,2-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxoethyl]phenoxy]-2-methyl-. The IUPAC name is 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoic acid. Its molecular formula is C20H23NO4.
The properties of the chemical are: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.1; (4)ACD/LogD (pH 7.4): -0.26; (5)ACD/BCF (pH 5.5): 1.17; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.97; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84Å2; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 96.76 cm3; (15)Molar Volume: 283.9 cm3; (16)Polarizability: 38.36×10-24cm3; (17)Surface Tension: 49 dyne/cm; (18)Enthalpy of Vaporization: 87.93 kJ/mol; (19)Vapour Pressure: 3.93×10-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(Oc1ccc(cc1)CC(=O)Nc2cc(cc(c2)C)C)(C)C
(2)InChI: InChI=1/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
(3)InChIKey: BNFRJXLZYUTIII-UHFFFAOYAQ