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| CAS No.: | 22821-75-6 |
|---|---|
| Name: | 4,6-DIMETHOXY-2-PIPERIDIN-4-YLPYRIMIDINE |
| Molecular Structure: | |
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| Formula: | C8H7NO2S |
| Molecular Weight: | 181.215 |
| Synonyms: | Benzonitrile,m-(methylsulfonyl)- (6CI,8CI);3-(Methylsulfonyl)benzonitrile; |
| Density: | 1.32 g/cm3 |
| Melting Point: | 48-51 °C |
| Boiling Point: | 378.1 °C at 760 mmHg |
| Flash Point: | 182.5 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 25 |
| Safety: | 45 |
| PSA: | 66.31000 |
| LogP: | 2.04258 |
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- Total:24 Page 1 of 1 1
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Specification
The Benzonitrile,3-(methylsulfonyl)- is an organic compound with the molecular formula C8H7NO2S. The CAS registry number of this chemical is 22821-75-6. Its IUPAC name is 3-Methylsulfonylbenzonitrile. What's more, its molecular weight is 181.21. It belongs to the product category of Boron, Nitrile, Thio, & TM-Cpds. In addition, this chemical is irritanting and may cause inflammation to the skin or other mucous membranes.
Physical properties about Benzonitrile,3-(methylsulfonyl)- are: (1)ACD/LogP: 0.44; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): 0.44; (5)ACD/BCF (pH 5.5): 1.26; (6)ACD/BCF (pH 7.4): 1.26; (7)ACD/KOC (pH 5.5): 41.17; (8)ACD/KOC (pH 7.4): 41.17; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 66.31 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 44.76 cm3; (15)Molar Volume: 136.2 cm3; (16)Polarizability: 17.74×10-24 cm3; (17)Surface Tension: 54.9 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 182.5 °C; (20)Enthalpy of Vaporization: 62.59 kJ/mol; (21)Boiling Point: 378.1 °C at 760 mmHg; (22)Vapour Pressure: 6.45E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cccc(c1)S(=O)(=O)C
(2) InChI: InChI=1/C8H7NO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,1H3
(3) InChIKey: VWPJXEYDYJQMBC-UHFFFAOYAM