2-Chloro-3',4'-dihydroxyacetophenone(99-40-1) IR2
Product Name2-Chloro-3',4'-dihydroxyacetophenone
CAS99-40-1
Molecular FormulaC8H7ClO3
Molecular Weight186.59
InChIInChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2
InChIKey LWTJEJCZJFZKEL-UHFFFAOYSA-N
SmilesC(=O)(C1=CC=C(O)C(O)=C1)CCl
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MassMS-NW-0206 2-chloro-3',4'-dihydroxyacetophenone C8H7ClO3 (Mass of molecular ion: 186)
Source Temperature: 210 °C Sample Temperature: 0 °C Direct, 75 eV
27.0 3.4 29.0 1.3 38.0 1.5 39.0 2.9 42.0 1.1 49.0 1.4 50.0 3.9 51.0 7.5 52.0 5.0 53.0 4.6 55.0 4.6 62.0 2.5 63.0 4.8 65.0 1.3 68.5 1.0 77.0 3.3 79.0 1.5 80.0 1.2 81.0 8.9 91.0 1.5 107.0 1.0 108.0 2.2 109.0 21.4 110.0 2.0 123.0 5.6 136.0 2.2 137.0 100.0 138.0 8.0 152.0 1.4 186.0 18.9 187.0 1.9 188.0 6.4
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H7 Cl O3 0.039 g : 0.5 ml DMSO-d6 2-chloro-3',4'-dihydroxyacetophenone 
Assign. Shift(ppm)
A 7.403 B 7.381 C 6.855 D 5.023
Hz ppm Int.2964.32 7.418 128 2962.19 7.412 163 2956.09 7.397 118 2953.95 7.392 222 2950.59 7.383 358 2948.46 7.378 219 2743.84 6.866 263 2735.60 6.845 248 2007.45 5.024 1000
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1H NMR 89.56 MHz C8 H7 Cl O3 0.040 g : 0.5 ml DMSO-d6 2-chloro-3',4'-dihydroxyacetophenone Assign. Shift(ppm)
A *1 10.00 B *1 9.41 C 7.39 D 7.36 E 6.849 F 4.996
Hz ppm Int.896.04 10.005 73 842.72 9.410 71 667.97 7.459 80 665.77 7.434 143 664.53 7.420 36 664.09 7.416 38 661.23 7.384 211 659.18 7.361 441 656.84 7.335 62 617.21 6.892 194 615.01 6.868 51 610.84 6.821 50 610.03 6.812 32 608.50 6.795 142 447.51 4.997 1000 444.43 4.963 38
KBr disc
nujol mull
4880 A,100M,powder
