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CAS No.: | 10154-75-3 |
---|---|
Name: | 3-(PHENYLSULFONYL)PROPIONITRILE |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C9H9NO2S |
Molecular Weight: | 195.242 |
Synonyms: | Propionitrile,3-(phenylsulfonyl)- (6CI,7CI,8CI);2-Cyanoethyl phenyl sulfone;3-(Phenylsulfonyl)propanenitrile;3-(Phenylsulfonyl)propionitrile;NSC 71443;b-(Phenylsulfonyl)propionitrile; |
EINECS: | 233-424-1 |
Density: | 1.238 g/cm3 |
Melting Point: | 94-96°C |
Boiling Point: | 425.2 °C at 760 mmHg |
Flash Point: | 210.9 °C |
Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
Risk Codes: | 36/37/38 |
Safety: | 22-36/37 |
PSA: | 66.31000 |
LogP: | 2.45478 |
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The CAS registry number of Propanenitrile,3-(phenylsulfonyl)- is 10154-75-3. This chemical is also named as 3-(Phenylsulfonyl)propanenitrile. Its EINECS registry number is 233-424-1. In addition, its molecular formula is C9H9NO2S and molecular weight is 195.24. Its IUPAC name is called 3-(benzenesulfonyl)propanenitrile.
Physical properties about Propanenitrile,3-(phenylsulfonyl)- are: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 1.14; (6)ACD/BCF (pH 7.4): 1.14; (7)ACD/KOC (pH 5.5): 38.12; (8)ACD/KOC (pH 7.4): 38.12; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.539; (13)Molar Refractivity: 49.4 cm3; (14)Molar Volume: 157.6 cm3; (15)Surface Tension: 47 dyne/cm; (16)Density: 1.238 g/cm3; (17)Flash Point: 210.9 °C; (18)Enthalpy of Vaporization: 67.98 kJ/mol; (19)Boiling Point: 425.2 °C at 760 mmHg.
Preparation: this chemical can be prepared by acrylonitrile, benzenesulfinic acid and sodium salt. This reaction will need reagent acetic acid and solvent H2O. The reaction time is 15 hours with reaction temperature of 100 °C. The yield is about 97 %.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Do not breathe dust. Whenever you will contact it, please wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccccc1)CCC#N
(2)InChI: InChI=1/C9H9NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
(3)InChIKey: OVZPZPVSUAKTCM-UHFFFAOYAM