2,3,6-trichlorophenol (933-75-5) IR1
Product Name2,3,6-trichlorophenol
CAS933-75-5
Molecular FormulaC6H3Cl3O
Molecular Weight197.45
InChIInChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
InChIKey XGCHAIDDPMFRLJ-UHFFFAOYSA-N
SmilesC1(O)=C(Cl)C=CC(Cl)=C1Cl
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MassMS-NW-6740 2,3,6-trichlorophenol C6H3Cl3O (Mass of molecular ion: 196)
Source Temperature: 180 °C Sample Temperature: 190 °C Reservoir, 75 eV
35.0 1.2 36.0 1.9 37.0 4.4 38.0 1.8 47.0 1.5 48.0 10.7 48.5 1.7 49.0 4.9 50.0 1.3 53.0 3.7 60.0 2.5 61.0 8.2 62.0 10.1 63.0 5.2 66.0 8.3 67.0 5.4 71.0 1.4 72.0 3.7 73.0 6.8 74.0 2.0 75.0 2.0 80.0 2.0 81.0 1.2 83.0 1.8 84.0 1.2 85.0 1.3 87.0 2.2 90.0 1.9 96.0 3.7 97.0 33.4 98.0 6.9 99.0 14.1 100.0 2.2 107.0 3.5 108.0 1.1 109.0 2.5 125.0 2.8 127.0 1.0 131.0 1.0 132.0 23.9 133.0 7.4 134.0 15.8 135.0 4.6 136.0 3.0 160.0 24.5 161.0 1.9 162.0 15.9 163.0 1.2 164.0 2.7 167.0 2.4 169.0 2.4 196.0 100.0 197.0 7.2 198.0 97.5 199.0 6.5 200.0 31.3 201.0 2.2 202.0 3.6
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C6 H3 Cl3 O 0.051 g : 0.5 ml CDCl3 2,3,6-trichlorophenol 
Parameter ppm Hz
D(A) 7.183 D(B) 7.003 J(A,B) 8.72 D(C) 5.54
Hz ppm Int.2159.61 7.199 726 2150.91 7.170 1000 2104.91 7.016 1000 2096.20 6.987 726 1662.00 5.540 150
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1H NMR 89.56 MHz C6 H3 Cl3 O 0.051 g : 0.5 ml CDCl3 2,3,6-trichlorophenol Assign. Shift(ppm)
A 7.183 B 7.003 C 5.5 J(A,B)=8.7HZ
Hz ppm Int.649.38 7.251 426 640.63 7.154 976 629.75 7.032 1000 621.00 6.934 411 495.94 5.538 59
in CDCl3
KBr disc
nujol mull
