6-NITRO-1,3-BENZOXAZOLE(30693-53-9) 13C NMR
Product Name6-NITRO-1,3-BENZOXAZOLE
CAS30693-53-9
Molecular FormulaC6H5N2O5S.Na
Molecular Weight240.17
InChIInChI=1S/C6H6N2O5S.Na/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13;/h1-3H,7H2,(H,11,12,13);/q;+1/p-1
InChIKey VTMRGLXTSDVXAE-UHFFFAOYSA-M
SmilesC1(S([O-])(=O)=O)=C(N)C=CC([N+]([O-])=O)=C1.[Na+]
parameter in D2O
-
1H NMR 300 MHz C6 H5 N2 Na O5 S saturated in D2O sodium 2-amino-5-nitrobenzenesulfonate 
Parameter ppm Hz
D(A) 8.461 D(B) 8.023 D(C) 6.824 J(A,B) 2.5 J(A,C) 0. J(B,C) 9.1
Hz ppm Int.2539.56 8.465 965 2537.08 8.457 1000 2412.75 8.042 490 2410.27 8.034 473 2403.64 8.012 515 2401.16 8.004 497 2051.69 6.839 982 2042.61 6.809 933
in D2O
KBr disc
nujol mull
