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3-nitro-4-thiocyanatobenzoic acid, methyl ester
SpectraBase Compound ID IIZRBrml6Sl
InChI InChI=1S/C9H6N2O4S/c1-15-9(12)6-2-3-8(16-5-10)7(4-6)11(13)14/h2-4H,1H3
InChIKey NOPZUQWMXRVFBY-UHFFFAOYSA-N
Mol Weight 238.22 g/mol
Molecular Formula C9H6N2O4S
Exact Mass 238.004828 g/mol

1H Nuclear Magnetic Resonance (NMR) Chemical Shifts

1H Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3nSxVs5wtKK
Name 3-nitro-4-thiocyanatobenzoic acid, methyl ester
Source of Sample ICI Ltd., Agricultural Division, Bracknell, England
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Formula C9H6N2O4S
InChI InChI=1S/C9H6N2O4S/c1-15-9(12)6-2-3-8(16-5-10)7(4-6)11(13)14/h2-4H,1H3
InChIKey NOPZUQWMXRVFBY-UHFFFAOYSA-N
Instrument Name Varian A-60
Sadtler NMR Number 3813M
Solvent CDCl3
Synonyms BENZOIC ACID, 3-NITRO-4-THIO- CYANATO-, METHYL ESTER THIOCYANIC ACID, 4-/METHOXY- CARBONYL/-2-NITROPHENYL ESTER BENZOIC ACID, 4-MERCAPTO-3-NITRO-, METHYL ESTER, THIOCYANATE