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| CAS No.: | 654-47-7 |
|---|---|
| Name: | 2-FLUOROPHENYLMETHYLSULFONE |
| Molecular Structure: | |
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|
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| Formula: | C7H7FO2S |
| Molecular Weight: | 174.196 |
| Synonyms: | Sulfone,o-fluorophenyl methyl (7CI,8CI);1-Fluoro-2-(methylsulfonyl)benzene;2-Fluoro-1-(methylsulfonyl)benzene;2-Fluorophenyl methyl sulfone; |
| Density: | 1.286 g/cm3 |
| Melting Point: | 51-53 °C |
| Boiling Point: | 304.5 °C at 760 mmHg |
| Flash Point: | 138 °C |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 22-37/38-41 |
| Safety: | 26-39 |
| PSA: | 42.52000 |
| LogP: | 2.31000 |
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Specification
The IUPAC name of Benzene,1-fluoro-2-(methylsulfonyl)- is 1-fluoro-2-methylsulfonylbenzene. With the CAS registry number 654-47-7, it is also named as 2-Fluorophenyl methyl sulfone. In addition, its molecular formula is C7H7FO2S and its molecular weight is 174.19.
The other characteristics of Benzene,1-fluoro-2-(methylsulfonyl)- can be summarized as: (1)ACD/LogP: 0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.31; (4)ACD/LogD (pH 7.4): 0.31; (5)ACD/BCF (pH 5.5): 1.01; (6)ACD/BCF (pH 7.4): 1.01; (7)ACD/KOC (pH 5.5): 35.16; (8)ACD/KOC (pH 7.4): 35.16; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 40.3 cm3; (15)Molar Volume: 135.4 cm3; (16)Polarizability: 15.97×10-24cm3; (17)Surface Tension: 35.5 dyne/cm; (18)Density: 1.286 g/cm3; (19)Flash Point: 138 °C; (20)Melting Point: 51-53 °C; (21)Enthalpy of Vaporization: 52.31 kJ/mol; (22)Boiling Point: 304.5 °C at 760 mmHg; (23)Vapour Pressure: 0.00157 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed and risk of serious damage to the eyes. It is also irritating to respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, you should wear eye / face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=S(=O)(c1ccccc1F)C
(2)InChI: InChI=1/C7H7FO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,1H3
(3)InChIKey: DRQGZMZPKOYPKW-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C7H7FO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,1H3
(5)Std. InChIKey: DRQGZMZPKOYPKW-UHFFFAOYSA-N