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4515-26-8

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Basic Information
CAS No.: 4515-26-8
Name: 2,4-DINITROCHLOROBENZENE-6-SULFONIC ACID
Molecular Structure:
Molecular Structure of 4515-26-8 (2,4-DINITROCHLOROBENZENE-6-SULFONIC ACID)
Formula: C6H3ClN2O7S
Molecular Weight: 282.618
Synonyms: 2,4-Dinitrochlorobenzene-6-sulfonic acid;
EINECS: 224-839-9
Density: 1.911 g/cm3
PSA: 154.39000
LogP: 3.53030
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Specification

The CAS registry number of Benzenesulfonic acid,2-chloro-3,5-dinitro- is 4515-26-8. This chemical is also named as 2,4-Dinitrochlorobenzene-6-sulfonic acid. Its EINECS registry number is 224-839-9. In addition, its molecular formula is C6H3ClN2O7S and molecular weight is 282.62. Its systematic name and IUPAC name are the same which is called 2-chloro-3,5-dinitrobenzenesulfonic acid.

Physical properties about Benzenesulfonic acid,2-chloro-3,5-dinitro- are: (1)ACD/LogP: 1.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.44; (4)ACD/LogD (pH 7.4): -2.44; (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)Index of Refraction: 1.651; (13)Molar Refractivity: 53.99 cm3; (14)Molar Volume: 147.8 cm3; (15)Surface Tension: 87 dyne/cm; (16)Density: 1.911 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1cc(cc([N+]([O-])=O)c1Cl)[N+]([O-])=O
(2)InChI: InChI=1/C6H3ClN2O7S/c7-6-4(9(12)13)1-3(8(10)11)2-5(6)17(14,15)16/h1-2H,(H,14,15,16)
(3)InChIKey: ODEUZCDONYETMV-UHFFFAOYAP