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Benzenesulfonic acid,4-chloro-3,5-dinitro- (88-91-5)

Identification
Name:Benzenesulfonic acid,4-chloro-3,5-dinitro-
Synonyms:4-Chloro-3,5-dinitrobenzenesulfonicacid;NSC 148;
CAS:88-91-5
EINECS: 201-868-5
Molecular Formula: C6H3ClN2O7S
Molecular Weight: 282.62
InChI: InChI=1/C6H3ClN2O7S/c7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13/h1-2H,(H,14,15,16)
Molecular Structure: (C6H3ClN2O7S) 4-Chloro-3,5-dinitrobenzenesulfonicacid;NSC 148;
Properties
Density:1.911 g/cm3
Refractive index:1.651
Specification:

The CAS register number of 4-Chloro-3,5-dinitrobenzenesulfonic acid is 88-91-5. It also can be called as benzenesulfonic acid, 4-chloro-3,5-dinitro- and the systematic name about this chemical is Benzenesulfonic acid, 4-chloro-3,5-dinitro- (8CI)(9CI). Its molecular formula is C6H3ClN2O7S and molecular weight is 282.62.

Physical properties about 4-Chloro-3,5-dinitrobenzenesulfonic acid are: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.2; (4)ACD/LogD (pH 7.4): -2.2; (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: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 143.39Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 53.99 cm3; (15)Molar Volume: 147.8 cm3; (16)Surface Tension: 87 dyne/cm; (17)Density: 1.911 g/cm3.

People can use the following data to convert to the molecule structure.
1.SMILES: O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1Cl)S(=O)(=O)O
2.InChI: InChI=1/C6H3ClN2O7S/c7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13/h1-2H,(H,14,15,16)
3.InChIKey: ALVPDCHBQRCKRQ-UHFFFAOYAV
4.Std. InChI: InChI=1S/C6H3ClN2O7S/c7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13/h1-2H,(H,14,15,16)

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