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| CAS No.: | 32083-66-2 |
|---|---|
| Name: | (4-FLUOROBENZENESULFONYL)ACETONITRILE |
| Molecular Structure: | |
|
|
|
| Formula: | C8H6FNO2S |
| Molecular Weight: | 199.206 |
| Synonyms: | Acetonitrile,[(4-fluorophenyl)sulfonyl]- (9CI);Acetonitrile, [(p-fluorophenyl)sulfonyl]-(8CI);(4-Fluorobenzenesulfonyl)acetonitrile;4-Fluorophenylsulfonylacetonitrile; |
| Density: | 1.37 g/cm3 |
| Melting Point: | 87 °C |
| Boiling Point: | 390.5 °C at 760 mmHg |
| Flash Point: | 190 °C |
| Appearance: | white solid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | 3276 |
| PSA: | 66.31000 |
| LogP: | 2.20378 |
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Specification
The CAS register number of Acetonitrile,2-[(4-fluorophenyl)sulfonyl]- is 32083-66-2. It also can be called as 2-[(4-fluorophenyl)sulfonyl]acetonitrile and the systematic name about this chemical is [(4-fluorophenyl)sulfonyl]acetonitrile. The molecular formula about this chemical is C8H6FNO2S and the molecular weight is 199.2. It belongs to the Phenyls & Phenyl-Het.
Physical properties about Acetonitrile,2-[(4-fluorophenyl)sulfonyl]- are: (1)ACD/LogP: 0.62; (2)ACD/LogD (pH 5.5): 0.62; (3)ACD/LogD (pH 7.4): 0.62; (4)ACD/BCF (pH 5.5): 1.74; (5)ACD/BCF (pH 7.4): 1.74; (6)ACD/KOC (pH 5.5): 51.77; (7)ACD/KOC (pH 7.4): 51.77; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 66.31Å2; (11)Index of Refraction: 1.529; (12)Molar Refractivity: 44.88 cm3; (13)Molar Volume: 145.3 cm3; (14)Polarizability: 17.79x10-24cm3; (15)Surface Tension: 46.8 dyne/cm; (16)Enthalpy of Vaporization: 64 kJ/mol; (17)Boiling Point: 390.5 °C at 760 mmHg; (18)Vapour Pressure: 2.64E-06 mmHg at 25°C.
Uses of Acetonitrile,2-[(4-fluorophenyl)sulfonyl]-: it can be used to produce 3-(4-fluoro-benzenesulfonyl)-thiophen-2-ylamine with [1,4]dithiane-2,5-diol at temperature of 20 °C. This reaction will need reagent 1,8-diazabicyclo[5.4.0]undec-7-ene and solvent ethanol with reaction time of 16 hours. The yield is about 58%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(F)cc1)CC#N
(2)InChI: InChI=1/C8H6FNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
(3)InChIKey: WBXJZTLPEMITJL-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H6FNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
(5)Std. InChIKey: WBXJZTLPEMITJL-UHFFFAOYSA-N