-
Name
2-[2-Methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]acetic acid ethyl ester
- EINECS
- CAS No. 343322-83-8
- Article Data3
- CAS DataBase
- Density 1.34g/cm3
- Solubility
- Melting Point
- Formula C23H22F3NO3S2
- Boiling Point 563.828 °C at 760 mmHg
- Molecular Weight 481.56
- Flash Point 294.793 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 2-[2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]acetic acid ethyl ester;
- PSA 101.96000
- LogP 6.67990
2-[2-Methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]acetic acid ethyl ester Specification
The 2-[2-Methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]acetic acid ethyl ester with cas registry number of 343322-83-8, its systematic name is ethyl {2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetate.
Physical properties about this chemical are: (1)ACD/LogP: 6.26; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 101820; (6)ACD/BCF (pH 7.4): 101847; (7)ACD/KOC (pH 5.5): 133706; (8)ACD/KOC (pH 7.4): 133742; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 101.96 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 121.104 cm3; (15)Molar Volume: 359.061 cm3; (16)Polarizability: 48.009×10-24cm3; (17)Surface Tension: 52.23 dyne/cm; (18)Enthalpy of Vaporization: 84.727 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:FC(F)(F)c3ccc(c1nc(c(s1)CSc2cc(c(OCC(=O)OCC)cc2)C)C)cc3;
(2)InChI:InChI=1/C23H22F3NO3S2/c1-4-29-21(28)12-30-19-10-9-18(11-14(19)2)31-13-20-15(3)27-22(32-20)16-5-7-17(8-6-16)23(24,25)26/h5-11H,4,12-13H2,1-3H3;
(3)InChIKey:UFVBRBHUNZQEET-UHFFFAOYAS;
(4)Std. InChI:InChI=1S/C23H22F3NO3S2/c1-4-29-21(28)12-30-19-10-9-18(11-14(19)2)31-13-20-15(3)27-22(32-20)16-5-7-17(8-6-16)23(24,25)26/h5-11H,4,12-13H2,1-3H3;
(5)Std. InChIKey:UFVBRBHUNZQEET-UHFFFAOYSA-N.
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