| Identification | |
| Name: | 2-(4-TRIFLUOROMETHYLTHIOBENZOXY)-5-NITROTOLUENE |
| Synonyms: | 3-methyl-4- (4-Trifluoromethylthiobenzoxy)-Nitrobenzene; 2-(4-Trifluoromethylthiophenoxy)-5-nitrotoluene |
| CAS: | 106310-21-8 |
| Molecular Formula: | C15H12F3NO3S |
| Molecular Weight: | 343.32 |
| InChI: | InChI=1/C15H12F3NO3S/c1-10-8-12(19(20)21)4-7-14(10)22-9-11-2-5-13(6-3-11)23-15(16,17)18/h2-8H,9H2,1H3 |
| Molecular Structure: |  |
| Properties | |
| Density: | 1.396 g/cm3 |
| Refractive index: | 1.577 |
| Specification: |
The 2-(4-Trifluoromethylthiobenzoxy)-5-nitrotoluene with cas registry number of 106310-21-8, is also called 2-(4-Trifluoromethylthiophenoxy)-5-nitrotoluene; 3-methyl-4- (4-Trifluoromethylthiobenzoxy)-Nitrobenzene. Physical properties of 2-(4-Trifluoromethylthiobenzoxy)-5-nitrotoluene: (1)ACD/LogP: 5.35; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.354; (4)ACD/LogD (pH 7.4): 5.354; (5)ACD/BCF (pH 5.5): 6907.485; (6)ACD/BCF (pH 7.4): 6907.485; (7)ACD/KOC (pH 5.5): 19488.406; (8)ACD/KOC (pH 7.4): 19488.406; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 80.35 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 81.494 cm3; (15)Molar Volume: 245.927 cm3; (16)Polarizability: 32.307×10-24cm3; (17)Surface Tension: 48.078 dyne/cm; (18)Enthalpy of Vaporization: 61.833 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C. You can still convert the following datas into molecular structure: (1)SMILES:Cc1cc(ccc1OCc2ccc(cc2)SC(F)(F)F)[N+](=O)[O-]; (2)InChI:InChI=1/C15H12F3NO3S/c1-10-8-12(19(20)21)4-7-14(10)22-9-11-2-5-13(6-3-11)23-15(16,17)18/h2-8H,9H2,1H3; (3)InChIKey:MIMYVGGBHGPHLT-UHFFFAOYAG; (4)Std. InChI:InChI=1S/C15H12F3NO3S/c1-10-8-12(19(20)21)4-7-14(10)22-9-11-2-5-13(6-3-11)23-15(16,17)18/h2-8H,9H2,1H3; (5)Std. InChIKey:MIMYVGGBHGPHLT-UHFFFAOYSA-N. |
| Safety Data | |
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