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| CAS No.: | 175205-63-7 |
|---|---|
| Name: | 3-Chloromethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole |
| Molecular Structure: | |
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|
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| Formula: | C10H6ClF3N2O |
| Molecular Weight: | 262.619 |
| Synonyms: | BUTTPARK 48\08-26;3-(CHLOROMETHYL)-5-[3-(TRIFLUOROMETHYL)PHENYL]-1,2,4-OXADIAZOLE;TIMTEC-BB SBB005579;3-(Chloromethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole95+%;3-(Chloromethyl)-5-[3-(trifluoromethyl)phenyl]- |
| Density: | 1.418 g/cm3 |
| Melting Point: | 25-27 °C |
| Boiling Point: | 322.524 °C at 760 mmHg |
| Flash Point: | 148.858 °C |
| Hazard Symbols: |
 C
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| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| PSA: | 38.92000 |
| LogP: | 3.49420 |
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Specification
The IUPAC name of 3-Chloromethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is 3-(chloromethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole. With the CAS registry number 175205-63-7, it is also named as 1,2,4-Oxadiazole,3-(chloromethyl)-5-[3-(trifluoromethyl)phenyl]-. The product's categories are methyl halides, oxadiazoles & thiadiazoles, methyl halides, oxadiazoles & thiadiazoles. In addition, its molecular formula is C10H6ClF3N2O and its molecular weight is 262.62.
The other characteristics of 3-Chloromethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole can be summarized as: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.048; (4)ACD/LogD (pH 7.4): 3.048; (5)ACD/BCF (pH 5.5): 122.057; (6)ACD/BCF (pH 7.4): 122.057; (7)ACD/KOC (pH 5.5): 1084.354; (8)ACD/KOC (pH 7.4): 1084.354; (9)H bond acceptors: 3; (10)H bond donors: 0; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.92 Å2; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 54.072 cm3; (15)Molar Volume: 185.166 cm3; (16)Polarizability: 21.436×10-24cm3; (17)Surface Tension: 36.576 dyne/cm; (18)Density: 1.418 g/cm3; (19)Flash Point: 148.858 °C; (20)Melting point: 25-27 °C; (21)Enthalpy of Vaporization: 54.193 kJ/mol; (22)Boiling Point: 322.524 °C at 760 mmHg; (23)Vapour Pressure: 0.001 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: 3-Chloromethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole may cause burns. So please wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES:c1cc(cc(c1)C(F)(F)F)c2nc(no2)CCl
(2)InChI:InChI=1/C10H6ClF3N2O/c11-5-8-15-9(17-16-8)6-2-1-3-7(4-6)10(12,13)14/h1-4H,5H2
(3)InChIKey:INANILNLXTUPHD-UHFFFAOYAX
(4)Std. InChI:InChI=1S/C10H6ClF3N2O/c11-5-8-15-9(17-16-8)6-2-1-3-7(4-6)10(12,13)14/h1-4H,5H2
(5)Std. InChIKey:INANILNLXTUPHD-UHFFFAOYSA-N