-
Name
3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoicacid
- EINECS
- CAS No. 1092400-82-2
- Article Data5
- CAS DataBase
- Density 1.518 g/cm3
- Solubility
- Melting Point 114-117℃
- Formula C10H5F3N2O3
- Boiling Point 365.2 °C at 760 mmHg
- Molecular Weight 258.157
- Flash Point 174.7 °C
- Transport Information
- Appearance white crystal powder
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms PBA
- PSA 76.22000
- LogP 2.45360
3-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid Specification
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
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