Sodium 3-nitrobenzenesulphonate(127-68-4) IR2
Product NameSodium 3-nitrobenzenesulphonate
CAS127-68-4
Molecular FormulaC6H4NNaO5S
Molecular Weight225.15
InChIInChI=1S/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1
InChIKey LJRGBERXYNQPJI-UHFFFAOYSA-M
SmilesC1(S([O-])(=O)=O)C=CC=C([N+]([O-])=O)C=1.[Na+]
90 MHz in D2O
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1H NMR 89.56 MHz C6 H4 N Na O5 S 0.039 g : 0.5 ml D2O sodium m-nitrobenzenesulfonate 
Assign. Shift(ppm)
A 8.569 B 8.351 C 8.158 D 7.759
Hz ppm Int.769.88 8.597 474 769.38 8.591 507 768.13 8.577 616 767.63 8.572 1000 767.06 8.565 660 765.88 8.552 705 765.38 8.547 613 754.25 8.422 445 753.06 8.409 537 751.94 8.396 361 750.75 8.383 382 746.06 8.331 553 744.94 8.318 630 743.81 8.306 502 742.63 8.292 557 736.69 8.226 442 735.50 8.213 520 735.00 8.207 418 733.81 8.194 426 728.88 8.139 709 727.69 8.126 645 727.13 8.119 713 725.94 8.106 515 701.31 7.831 737 700.81 7.826 717 693.13 7.740 860 685.31 7.652 387 684.81 7.647 351
in D2O
KBr disc
nujol mull
