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CAS No.: | 656-35-9 |
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Name: | 2,4-DIFLUOROPHENYLACETONITRILE |
Molecular Structure: | |
Formula: | C8H5F2N |
Molecular Weight: | 153.131 |
Synonyms: | Acetonitrile,(2,4-difluorophenyl)- (6CI,7CI,8CI);2,4-Difluorobenzeneacetonitrile;2,4-Difluorophenylacetonitrile; |
EINECS: | 211-514-1 |
Density: | 1.234 g/cm3 |
Boiling Point: | 216.1 °C at 760 mmHg |
Flash Point: | 93.3 °C |
Appearance: | Clear colorless liquid |
Hazard Symbols: | Xn, T |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37 |
PSA: | 23.79000 |
LogP: | 2.03088 |
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The IUPAC name of Benzeneacetonitrile,2,4-difluoro- is 2-(2,4-difluorophenyl)acetonitrile. With the CAS registry number 656-35-9, it is also named as Benzeneacetonitrile, 2,4-difluoro-. The product's categories are Aromatic Nitriles; Nitrile; Miscellaneous; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds. It is clear colorless liquid which is used as intermediate of pharmaceutical, pesticide and liquid crystal material. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.51; (6)ACD/BCF (pH 7.4): 9.51; (7)ACD/KOC (pH 5.5): 174.56; (8)ACD/KOC (pH 7.4): 174.56; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.487; (13)Molar Refractivity: 35.7 cm3; (14)Molar Volume: 124 cm3; (15)Polarizability: 14.15×10-24 cm3; (16)Surface Tension: 37.2 dyne/cm; (17)Enthalpy of Vaporization: 45.24 kJ/mol; (18)Vapour Pressure: 0.143 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 153.039006; (21)MonoIsotopic Mass: 153.039006; (22)Topological Polar Surface Area: 23.8; (23)Heavy Atom Count: 11; (24)Complexity: 172.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing and gloves.
People can use the following data to convert to the molecule structure.
1. SMILES:Fc1cc(F)ccc1CC#N
2. InChI:InChI=1/C8H5F2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2