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CAS No.: | 239087-12-8 |
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Name: | Benzeneacetonitrile,3-fluoro-5-(trifluoromethyl)- |
Molecular Structure: | |
Formula: | C9H5F4N |
Molecular Weight: | 203.139 |
Synonyms: | (3-Fluoro-5-trifluoromethylphenyl)acetonitrile; |
Density: | 1.325 g/cm3 |
Boiling Point: | 205.8 °C at 760 mmHg |
Flash Point: | 89.6 °C |
Hazard Symbols: | T |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 3276 |
PSA: | 23.79000 |
LogP: | 2.91058 |
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The Benzeneacetonitrile,3-fluoro-5-(trifluoromethyl)-, with the CAS registry number 239087-12-8, is also known as ZINC02600098. It belongs to the product category of Nitrile. This chemical's molecular formula is C9H5F4N and molecular weight is 203.136313. Its IUPAC name is called 2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile.
Physical properties of Benzeneacetonitrile,3-fluoro-5-(trifluoromethyl)-: (1)ACD/LogP: 1.91; (2)ACD/LogD (pH 5.5): 1.91; (3)ACD/LogD (pH 7.4): 1.91; (4)ACD/BCF (pH 5.5): 16.75; (5)ACD/BCF (pH 7.4): 16.75; (6)ACD/KOC (pH 5.5): 261.68; (7)ACD/KOC (pH 7.4): 261.68; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.443; (11)Molar Refractivity: 40.68 cm3; (12)Molar Volume: 153.3 cm3; (13)Surface Tension: 29.2 dyne/cm; (14)Density: 1.324 g/cm3; (15)Flash Point: 89.6 °C; (16)Enthalpy of Vaporization: 44.21 kJ/mol; (17)Boiling Point: 205.8 °C at 760 mmHg; (18)Vapour Pressure: 0.245 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)F)CC#N
(2)InChI: InChI=1S/C9H5F4N/c10-8-4-6(1-2-14)3-7(5-8)9(11,12)13/h3-5H,1H2
(3)InChIKey: HKCQBEWZJZKBQM-UHFFFAOYSA-N