2,5-Dichlorophenol(583-78-8) MS
Product Name2,5-Dichlorophenol
CAS583-78-8
Molecular FormulaC6H4Cl2O
Molecular Weight163
InChIInChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
InChIKey RANCECPPZPIPNO-UHFFFAOYSA-N
SmilesC1(O)=CC(Cl)=CC=C1Cl
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MassMS-NW-9196 2,5-dichlorophenol C6H4Cl2O (Mass of molecular ion: 162)
Source Temperature: 250 °C Sample Temperature: 160 °C Reservoir, 75 eV
31.0 1.6 36.0 1.8 37.0 3.5 38.0 3.7 39.0 2.4 48.0 1.9 49.0 6.0 50.0 2.9 53.0 4.6 60.0 1.5 61.0 5.1 62.0 7.7 63.0 38.5 64.0 3.8 66.0 1.0 72.0 1.6 73.0 9.0 74.0 2.7 75.0 3.2 81.0 3.7 82.0 2.4 83.0 1.3 91.0 2.8 97.0 2.0 98.0 23.8 99.0 19.7 100.0 8.6 101.0 6.2 126.0 6.9 127.0 1.9 128.0 2.7 133.0 2.8 134.0 2.1 135.0 1.8 136.0 1.4 162.0 100.0 163.0 6.7 164.0 63.9 165.0 4.3 166.0 10.6
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C6 H4 Cl2 O 0.048 g : 0.5 ml CDCl3 2,5-dichlorophenol 
Assign. Shift(ppm)
A 7.211 B 7.028 C 6.859 D 5.60 J(A,C)=8.5HZ. J(B,C)=2.4HZ. J(A,B)=0.3HZ.
Hz ppm Int.651.13 7.271 295 642.63 7.176 485 630.81 7.044 351 628.75 7.021 448 628.44 7.017 435 618.63 6.908 420 616.25 6.881 302 610.13 6.813 252 607.75 6.786 203 501.31 5.598 1000
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1H NMR 300 MHz C6 H4 Cl2 O 0.048 g : 0.5 ml CDCl3 2,5-dichlorophenol Parameter ppm Hz
D(A) 7.211 D(B) 7.028 D(C) 6.859 J(A,B) 0.3 J(A,C) 8.5 J(B,C) 2.4 D(D) 5.60
Hz ppm Int.2167.72 7.226 393 2159.22 7.197 461 2109.63 7.032 419 2107.25 7.024 458 2062.95 6.876 290 2060.56 6.869 265 2054.45 6.848 247 2052.06 6.840 226 1680.00 5.600 1000
in CDCl3
CCl4 solution
KBr disc
nujol mull
4880 A,100M,powder
