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| CAS No.: | 25889-37-6 |
|---|---|
| Name: | 4-methoxy-2-nitro-1-(trifluoromethyl)benzene |
| Molecular Structure: | |
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| Formula: | C8H6F3NO3 |
| Molecular Weight: | 221.136 |
| Synonyms: | 4-Methoxy-2-nitrobenzotrifluoride;2-nitro-4-methoxybenzotrifluoride;WT186; |
| Density: | 1.392 g/cm3 |
| Boiling Point: | 273.8 °C at 760 mmHg |
| Flash Point: | 119.4 °C |
| PSA: | 55.05000 |
| LogP: | 3.14540 |
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Specification
The 4-Methoxy-2-nitro-1-(trifluoromethyl)benzene, with the CAS registry number 25889-37-6, is also known as 4-Methoxy-2-nitrobenzotrifluoride. This chemical's molecular formula is C8H6F3NO3 and molecular weight is 221.1333496. What's more, its systematic name is 4-Methoxy-2-nitro-1-(trifluoromethyl)benzene.
Physical properties about 4-Methoxy-2-nitro-1-(trifluoromethyl)benzene are: (1)ACD/LogP: 3.49; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 3.49; (5)ACD/BCF (pH 5.5): 265.17; (6)ACD/BCF (pH 7.4): 265.17; (7)ACD/KOC (pH 5.5): 1889.59; (8)ACD/KOC (pH 7.4): 1889.59; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.471; (14)Molar Refractivity: 44.45 cm3; (15)Molar Volume: 158.7 cm3; (16)Polarizability: 17.62×10-24cm3; (17)Surface Tension: 31.6 dyne/cm; (18)Density: 1.392 g/cm3; (19)Flash Point: 119.4 °C; (20)Enthalpy of Vaporization: 49.16 kJ/mol; (21)Boiling Point: 273.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00938 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: COc1ccc(c(c1)[N+]([O-])=O)C(F)(F)F
(2) InChI: InChI=1/C8H6F3NO3/c1-15-5-2-3-6(8(9,10)11)7(4-5)12(13)14/h2-4H,1H3
(3) InChIKey: KCOIUQMLFCNNAP-UHFFFAOYAW