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94832-06-1

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Basic Information
CAS No.: 94832-06-1
Name: 1-BROMO-4-(METHYLSULPHONYL)-2-NITROBENZENE
Molecular Structure:
Molecular Structure of 94832-06-1 (1-BROMO-4-(METHYLSULPHONYL)-2-NITROBENZENE)
Formula: C7H6BrNO4S
Molecular Weight: 280.099
Synonyms: 1-Bromo-4-(methylsulfonyl)-2-nitrobenzene;
Density: 1.759 g/cm3
Melting Point: 114-117 °C
Boiling Point: 392.5 °C at 760 mmHg
Flash Point: 191.2 °C
Hazard Symbols: IrritantXi
PSA: 88.34000
LogP: 3.36480
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Specification

The Benzene,1-bromo-4-(methylsulfonyl)-2-nitro- is an organic compound with the formula C7H6BrNO4S. The systematic name of this chemical is 1-bromo-4-(methylsulfonyl)-2-nitrobenzene. With the CAS registry number 94832-06-1, it is also named as 1-Bromo-4-(methylsulphonyl)-2-nitrobenzene. The product's categories are Blocks; Bromides; NitroCompounds. In addition, the molecular weight is 280.1.

The other characteristics of Benzene,1-bromo-4-(methylsulfonyl)-2-nitro- can be summarized as: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 3.65; (6)ACD/BCF (pH 7.4): 3.65; (7)ACD/KOC (pH 5.5): 87.88; (8)ACD/KOC (pH 7.4): 87.88; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 88.34 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 53.95 cm3; (15)Molar Volume: 159.2 cm3; (16)Polarizability: 21.38×10-24 cm3; (17)Surface Tension: 53.8 dyne/cm; (18)Density: 1.759 g/cm3; (19)Flash Point: 191.2 °C; (20)Enthalpy of Vaporization: 61.72 kJ/mol; (21)Boiling Point: 392.5 °C at 760 mmHg; (22)Vapour Pressure: 5.15E-06 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:O=[N+]([O-])c1cc(ccc1Br)S(=O)(=O)C
2. InChI:InChI=1/C7H6BrNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
3. InChIKey:ZRANEAXTVRBKGK-UHFFFAOYAB
4. Std. InChI:InChI=1S/C7H6BrNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3 
5. Std. InChIKey:ZRANEAXTVRBKGK-UHFFFAOYSA-N