Resorcinol(108-46-3) IR2
Product NameResorcinol
CAS108-46-3
Molecular FormulaC6H6O2
Molecular Weight110.11
InChIInChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChIKey GHMLBKRAJCXXBS-UHFFFAOYSA-N
SmilesC1(O)=CC=CC(O)=C1
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MassMS-NW-0285 resorcinol C6H6O2 (Mass of molecular ion: 110)
Source Temperature: 160 °C Sample Temperature: 0 °C Direct, 75 eV
26.0 1.0 27.0 5.0 28.0 1.0 29.0 1.7 37.0 1.5 38.0 2.7 39.0 8.1 40.0 1.4 41.0 2.0 42.0 2.2 43.0 2.2 50.0 1.8 51.0 2.5 52.0 1.5 53.0 7.2 54.0 3.9 55.0 7.5 62.0 1.4 63.0 4.0 64.0 4.7 65.0 1.3 68.0 2.1 69.0 5.4 71.0 1.7 81.0 11.9 82.0 12.2 92.0 1.0 95.0 1.6 109.0 1.9 110.0 100.0 111.0 6.9
90 MHz in D2O
400 MHz in DMS0-D6
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1H NMR 89.56 MHz C6 H6 O2 0.043 g : 0.5 ml D2O resorcinol 
Assign. Shift(ppm)
A 7.197 B 6.53 C 6.49 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.655.19 7.316 27 653.75 7.300 82 651.88 7.279 56 648.38 7.240 29 647.69 7.232 63 644.94 7.202 248 638.31 7.128 114 637.13 7.115 141 634.81 7.089 30 590.63 6.595 360 588.56 6.572 367 588.00 6.566 334 583.13 6.512 193 581.13 6.489 1000 578.50 6.460 76
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1H NMR 399.65 MHz C6 H6 O2 0.043 g : 0.5 ml DMSO-d6 resorcinol Assign. Shift(ppm)
A 9.15 B 6.929 C 6.22 D 6.21
Hz ppm Int.3657.99 9.153 1000 2777.56 6.950 103 2777.10 6.949 97 2769.32 6.930 187 2761.99 6.912 94 2761.23 6.910 102 2492.22 6.237 85 2491.15 6.234 78 2489.93 6.231 223 2488.40 6.227 253 2486.88 6.223 429 2485.05 6.219 141 2484.13 6.216 96 2478.94 6.203 382 2476.81 6.198 212
in D2O
KBr disc
nujol mull
