1367347-88-3

Basic information

• Product Name: 2-ammonio-5-chloro-4-methylbenzenesulfonate 1-methyl-2-pyrrolidone monosolvate
• CAS NO: 1367347-88-3
• Molecular Weight: 320.797
• Mol File: 1367347-88-3.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: 2-ammonio-5-chloro-4-methylbenzenesulfonate 1-methyl-2-pyrrolidone monosolvate(CAS DataBase Reference)
• NIST Chemistry Reference: 2-ammonio-5-chloro-4-methylbenzenesulfonate 1-methyl-2-pyrrolidone monosolvate(1367347-88-3)
• EPA Substance Registry System: 2-ammonio-5-chloro-4-methylbenzenesulfonate 1-methyl-2-pyrrolidone monosolvate(1367347-88-3)

Safety Data

• Hazardous Substances Data: 1367347-88-3(Hazardous Substances Data)

Upstream product

• 872-50-4 1-methyl-pyrrolidin-2-one 
• 88-53-9 5-amino-2-chloro-toluene-4-sulfonic acid 

Relevant articles and documents

2-Ammonio-5-chloro-4-methyl-benzene-sulfonate, its 1-methyl-2-pyrrolidone and dimethyl sulfoxide monosolvates and a corrected structure of 2,2′-(1,4-phenyl-ene)di(4,5-di-hydro-imidazolium) bis-(4-aminobenzene- sulfonate) dihydrate

2-Ammonio-5-chloro-4-methyl-benzene-sulfonate, C7H 8ClNO3S, (Ia), is an inter-mediate in the synthesis of lake red azo pigments. The present structure determination from single-crystal data confirms the results of a previous powder diffraction determination [Bekoe, Thoms, Bruening, Alig, van de Streek, Lakatos, Glaubitz & Schmidt (2010). Z. Kristallogr. 225, 382-387]. The zwitterionic tautomeric form is confirmed. During a polymorph screening, two additional pseudopolymorphs were obtained, viz. 2-ammonio-5-chloro-4-methyl-ben-zene-sulfonate 1-methyl-2-pyrrolidone monosolvate, C7H8ClNO 3S·C5H9NO, (Ib), and 2-ammonio-5-chloro-4-methyl-benzene-sulfonate dimethyl sulfoxide monosolvate, C7H8ClNO3S·C2H6OS, (Ic). The mol-ecules of (Ib) have crystallo-graphic m symmetry. The 1-methyl-2-pyrrolidone solvent mol-ecule has an envelope conformation and is disordered around the mirror plane. The structure shows hydrogen-bonded ladders of mol-ecules [graph-set notation C22(6)R2 2(12)] in the [010] direction. The benzene groups of adjacent ladders are also stacked in this direction. A different type of hydrogen-bonded ladder [graph-set notation C(6)R22(4)R4 4(12)] occurs in (Ic). In (Ia), (Ib) and (Ic), the mol-ecules correspond to the zwitterionic tautomer. The structure of the cocrystal of 4-amino-benzene-sulfonic acid with 1,4-bis-(4,5-dihydro-imidazol-2-yl)benzene [Shang, Ren, Wang, Lu & Yang (2009). Acta Cryst. E65, o2221-o2222] is corrected; it actually contains 4-amino-benzene-sulfonate anions and 2,2′-(1,4-phenyl-ene)di(dihydroimidazolium) dications, i.e. 2,2′-(1,4-phenyl-ene)di(4,5-dihydro-imidazolium) bis-(4-amino-benzene- sulfonate) dihydrate, C12H16N4 2+·2C6H6NO3S -·2H2O. Hence, all known structures of amino-benzene-sulfonic acid complexes contain ionic or zwitterionic mol-ecules; there is no known structure with a neutral amino-benzene-sulfonic acid mol-ecule.