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Benzenesulfonic acid,4-fluoro-3-nitro-

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Name

Benzenesulfonic acid,4-fluoro-3-nitro-

EINECS 223-432-3
CAS No. 3888-84-4 Density 1.724 g/cm3
PSA 108.57000 LogP 2.58460
Solubility N/A Melting Point N/A
Formula C6H4FNO5S Boiling Point N/A
Molecular Weight 221.166 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 3888-84-4 (4-fluoro-3-nitrobenzenesulphonic acid) Hazard Symbols N/A
Synonyms

4-Fluoro-3-nitrobenzenesulfonicacid;

Article Data 5

Benzenesulfonic acid,4-fluoro-3-nitro- Specification

 The CAS registry number of Benzenesulfonic acid,4-fluoro-3-nitro- is 3888-84-4. The EINECS registry number of this chemical is 223-432-3. In addition, its molecular formula is C6H4FNO5S and molecular weight is 221.1630632. Its systematic name and IUPAC name are the same which is called 4-fluoro-3-nitrobenzenesulfonic acid.

Physical properties about Benzenesulfonic acid,4-fluoro-3-nitro- are: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.8; (4)ACD/LogD (pH 7.4): -2.8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.589; (13)Molar Refractivity: 43.24 cm3; (14)Molar Volume: 128.2 cm3; (15)Surface Tension: 65.3 dyne/cm; (16)Density: 1.724 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1F)S(=O)(=O)O
(2)InChI: InChI=1/C6H4FNO5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,(H,11,12,13)
(3)InChIKey: OOJWQLSHYOELSK-UHFFFAOYAJ

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