Product Name3-FLUOROCATECHOL
CAS363-52-0
Molecular FormulaC6H5FO2
Molecular Weight128.1
InChIInChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
InChIKey DXOSJQLIRGXWCF-UHFFFAOYSA-N
SmilesC1(O)=CC=CC(F)=C1O
Mass
MS-IW-2148 3-fluoropyrocatechol C6H5FO2 (Mass of molecular ion: 128)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
26.0 1.6 27.0 1.1 28.0 1.3 29.0 2.0 31.0 2.3 37.0 1.7 38.0 1.8 39.0 3.2 40.0 1.4 45.0 1.4 49.0 1.5 50.0 4.2 51.0 16.8 52.0 25.9 53.0 4.7 54.0 2.9 55.0 1.5 56.0 2.2 57.0 2.5 61.0 1.4 62.0 1.2 63.0 5.8 64.0 3.9 68.0 1.2 69.0 2.3 70.0 3.1 71.0 1.7 73.0 1.1 79.0 5.7 80.0 27.8 81.0 9.8 82.0 17.6 83.0 1.4 99.0 6.0 107.0 2.0 108.0 6.6 110.0 1.4 127.0 4.8 128.0 100.0 129.0 6.7 169.0 1.1
400 MHz in CDCl3
1H NMR | 399.65 MHz |
C6 H5 F O2 | 0.039 g : 0.5 ml CDCl3 |
3-fluoropyrocatechol |
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Assign. Shift(ppm) |
Hz ppm Int.
2707.15 6.774 81 2701.54 6.760 55 2698.97 6.754 240 2693.36 6.740 271 2691.16 6.734 399 2689.33 6.730 330 2688.60 6.728 302 2686.40 6.722 1000 2683.23 6.714 44 2681.15 6.709 106 2680.30 6.707 143 2678.10 6.702 73 2672.24 6.687 284 2670.17 6.682 213 2667.97 6.676 47 2664.55 6.668 172 2662.48 6.663 397 2659.30 6.655 191 2655.76 6.646 166 2652.59 6.638 149 2292.85 5.738 368 2212.65 5.537 243
in CDCl3
KBr disc
nujol mull
3-FLUOROCATECHOL(363-52-0) Raman Atlas of Related Products
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