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CAS No.: | 453-72-5 |
---|---|
Name: | 4-METHYLSULFONYL-2-NITROFLUOROBENZENE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C7H6FNO4S |
Molecular Weight: | 219.193 |
Synonyms: | Sulfone,4-fluoro-3-nitrophenyl methyl (6CI,8CI);1-Fluoro-2-nitro-4-methylsulfonylbenzene;1-Fluoro-4-methylsulfonyl-2-nitrobenzene;2-Fluoro-5-methylsulfonyl-1-nitrobenzene;4-Fluoro-3-nitrophenyl methylsulfone;NSC 226257; |
Density: | 1.488 g/cm3 |
Melting Point: | 152-158 °C |
Boiling Point: | 396.3 °C at 760 mmHg |
Flash Point: | 193.5 °C |
Appearance: | white to light yellow-green crystalline powder |
Hazard Symbols: | Xi,Xn |
Risk Codes: | 36/37/38-22 |
Safety: | 37/39-26 |
PSA: | 88.34000 |
LogP: | 2.74140 |
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This chemical is called Benzene, 1-fluoro-4-(methylsulfonyl)-2-nitro-, and its systematic name is 1-fluoro-4-(methylsulfonyl)-2-nitrobenzene. With the molecular formula of C7H6FNO4S, its molecular weight is 219.19. The CAS registry number of this chemical is 453-72-5. Additionally, it's white to light yellow-green crystalline powder.
Other characteristics of the Benzene, 1-fluoro-4-(methylsulfonyl)-2-nitro- can be summarised as followings: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 88.34 Å2; (7)Index of Refraction: 1.541; (8)Molar Refractivity: 46.34 cm3; (9)Molar Volume: 147.2 cm3; (10)Polarizability: 18.37×10-24cm3; (11)Surface Tension: 48 dyne/cm; (12)Density: 1.488 g/cm3; (13)Flash Point: 193.5 °C; (14)Enthalpy of Vaporization: 62.14 kJ/mol; (15)Boiling Point: 396.3 °C at 760 mmHg; (16)Vapour Pressure: 3.93E-06 mmHg at 25°C.
Uses of this chemical: The N-benzyl-2-(2-furan-2-yl-5-methanesulfonyl-benzoimidazol-1-yl)-acetamide could be obtained by the reactant of Benzene, 1-fluoro-4-(methylsulfonyl)-2-nitro-. The yield is 45 %.
When you are using this chemical, please be cautious about it as the following: This chemical is harmful if swallowed. It's irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting 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=[N+]([O-])c1cc(ccc1F)S(=O)(=O)C
2.InChI: InChI=1/C7H6FNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
3.InChIKey: OUSNDSFSTBZESM-UHFFFAOYAL