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82711-99-7

Basic Information
CAS No.: 82711-99-7
Name: 3-Fluoro-6-nitrobenzenesulfonic acid
Molecular Structure:
Molecular Structure of 82711-99-7 (3-Fluoro-6-nitrobenzenesulfonic acid)
Formula: C6H4FNO5S
Molecular Weight: 221.16
Synonyms: 3-FLUORO-6-NITROBENZENESULFONIC ACID
Density: 1.724 g/cm3
PSA: 108.57000
LogP: 2.58460
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    3-FLUORO-6-NITROBENZENESULFONIC ACIDAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The 3-Fluoro-6-nitrobenzenesulfonic acid, with cas registry number 82711-99-7, has the systematic name of benzenesulfonic acid, 5-fluoro-2-nitro-. And it is also called 5-Fluoro-2-nitrobenzenesulfonic acid.

Physical properties about this chemical are: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 108.57 Å2; (11)Index of Refraction: 1.589; (12)Molar Refractivity: 43.24 cm3; (13)Molar Volume: 128.2 cm3; (14)Polarizability: 17.14×10-24cm3; (15)Surface Tension: 65.3 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(cc1F)S(=O)(=O)O)[N+](=O)[O-]
(2)InChI: InChI=1/C6H4FNO5S/c7-4-1-2-5(8(9)10)6(3-4)14(11,12)13/h1-3H,(H,11,12,13)
(3)InChIKey: KPWHHDVNRKIFRI-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C6H4FNO5S/c7-4-1-2-5(8(9)10)6(3-4)14(11,12)13/h1-3H,(H,11,12,13)
(5)Std. InChIKey: KPWHHDVNRKIFRI-UHFFFAOYSA-N