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CAS No.: | 1092400-82-2 |
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Name: | 3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoicacid |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C10H5F3N2O3 |
Molecular Weight: | 258.157 |
Synonyms: | PBA |
Density: | 1.518 g/cm3 |
Melting Point: | 114-117℃ |
Boiling Point: | 365.2 °C at 760 mmHg |
Flash Point: | 174.7 °C |
Appearance: | white crystal powder |
PSA: | 76.22000 |
LogP: | 2.45360 |
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This chemical is called Benzoic acid, 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-, and its systematic name is 3-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid. With the molecular formula of C10H5F3N2O3, its molecular weight is 258.15. The CAS registry number of this chemical is 1092400-82-2.
Other characteristics of the Benzoic acid, 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]- can be summarised as followings: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.82; (4)ACD/LogD (pH 7.4): 0.68; (5)ACD/BCF (pH 5.5): 4.89; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.6; (8)ACD/KOC (pH 7.4): 2.23; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 76.22 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 51.23 cm3; (15)Molar Volume: 170 cm3; (16)Polarizability: 20.31×10-24cm3; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.518 g/cm3; (19)Flash Point: 174.7 °C; (20)Enthalpy of Vaporization: 64.52 kJ/mol; (21)Boiling Point: 365.2 °C at 760 mmHg; (22)Vapour Pressure: 5.64E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: c1cc(cc(c1)C(=O)O)c2nc(on2)C(F)(F)F
2.InChI: InChI=1/C10H5F3N2O3/c11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h1-4H,(H,16,17)
3.InChIKey: ZTOAUVQUTVRHBJ-UHFFFAOYAG