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| CAS No.: | 401-85-4 |
|---|---|
| Name: | 3,5-Difluorobenzotrifluoride |
| Molecular Structure: | |
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| Formula: | C7H3F5 |
| Molecular Weight: | 182.093 |
| Synonyms: | Toluene, a,a,a,3,5-pentafluoro- (8CI); |
| Density: | 1.386 g/cm3 |
| Melting Point: | -40 °C |
| Boiling Point: | 95.6 °C at 760 mmHg |
| Flash Point: | 20.5 °C |
| PSA: | 0.00000 |
| LogP: | 2.98360 |
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Specification
The 3,5-Difluorobenzotrifluoride, with the CAS registry number 401-85-4, is also known as Benzene, 1,3-difluoro-5-(trifluoromethyl)-. It belongs to the product category of Trifluoromethylbenzene Serise. This chemical's molecular formula is C7H3F5 and molecular weight is 182.09. Its IUPAC name is called 1,3-difluoro-5-(trifluoromethyl)benzene.
Physical properties of 3,5-Difluorobenzotrifluoride: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 56.95; (6)ACD/BCF (pH 7.4): 56.95; (7)ACD/KOC (pH 5.5): 628.37; (8)ACD/KOC (pH 7.4): 628.37; (9)Index of Refraction: 1.391; (10)Molar Refractivity: 31.22 cm3; (11)Molar Volume: 131.3 cm3; (12)Surface Tension: 20.2 dyne/cm; (13)Density: 1.386 g/cm3; (14)Flash Point: 20.5 °C; (15)Enthalpy of Vaporization: 32.13 kJ/mol; (16)Boiling Point: 95.6 °C at 760 mmHg; (17)Vapour Pressure: 51.6 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C=C1F)F)C(F)(F)F
(2)InChI: InChI=1S/C7H3F5/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H
(3)InChIKey: POCLGXXPDMBMPQ-UHFFFAOYSA-N