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| CAS No.: | 808740-52-5 |
|---|---|
| Name: | 3-(2-Fluoro-phenyl)-isoxazole-5-carbaldehyde |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C10H6FNO2 |
| Molecular Weight: | 191.162 |
| Synonyms: | 3-(2-FLUORO-PHENYL)-ISOXAZOLE-5-CARBALDEHYDE;5-Isoxazolecarboxaldehyde, 3-(2-fluorophenyl)-;3-(2-fluorophenyl)-1,2-oxazole-5-carbaldehyde |
| Density: | 1.303 g/cm3 |
| Boiling Point: | 350.2 °C at 760 mmHg |
| Flash Point: | 165.6 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 43.10000 |
| LogP: | 2.29320 |
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- Total:15 Page 1 of 1 1
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Specification
The 3-(2-Fluoro-phenyl)-isoxazole-5-carbaldehyde with CAS registry number of 808740-52-5 is also named 5-Isoxazolecarboxaldehyde, 3-(2-fluorophenyl)-. The IUPAC name is 3-(2-Fluorophenyl)-1,2-oxazole-5-carbaldehyde. In addition, the formula is C10H6FNO2 and the molecular weight is 191.16.
Physical properties about 3-(2-Fluoro-phenyl)-isoxazole-5-carbaldehyde are: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.89; (4)ACD/LogD (pH 7.4): 1.893; (5)#H bond donors: 0; (6)#Freely Rotating Bonds: 2; (7)Polar Surface Area: 43.1Å2; (8)Index of Refraction: 1.568; (9)Molar Refractivity: 47.98 cm3; (10)Molar Volume: 146.6 cm3; (11)Polarizability: 19.02×10-24cm3; (12)Surface Tension: 45.5 dyne/cm; (13)Density: 1.303 g/cm3; (14)Flash Point: 165.6 °C; (15)Enthalpy of Vaporization: 59.48 kJ/mol; (16)Boiling Point: 350.2 °C at 760 mmHg; (17)Vapour Pressure: 4.45×E-05 mmHg at 25°C; (18)MonoIsotopic Mass: 191.038257; (19)Topological Polar Surface Area: 43.1; (20)Heavy Atom Count: 14; (21)Formal Charge: 0; (22)Complexity: 212; (23)Isotope Atom Count: 0; (24)Defined Atom StereoCenter Count: 0; (25)Undefined Atom StereoCenter Count: 0; (26)Defined Bond StereoCenter Count: 0; (27)Undefined Bond StereoCenter Count: 0; (28)Covalently-Bonded Unit Count: 1.
You can still convert the following datas into molecular structure:
1. SMILES: c1ccc(c(c1)c2cc(on2)C=O)F
2. InChI: InChI=1/C10H6FNO2/c11-9-4-2-1-3-8(9)10-5-7(6-13)14-12-10/h1-6H
3. InChIKey: XKEKTJAIKFOVIQ-UHFFFAOYAU
4. Std. InChI: InChI=1S/C10H6FNO2/c11-9-4-2-1-3-8(9)10-5-7(6-13)14-12-10/h1-6H
5. Std. InChIKey: XKEKTJAIKFOVIQ-UHFFFAOYSA-N