2,4-Dichlorobenzoic acid(50-84-0) IR2
Product Name2,4-Dichlorobenzoic acid
CAS50-84-0
Molecular FormulaC7H4Cl2O2
Molecular Weight191.01
InChIInChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChIKey ATCRIUVQKHMXSH-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(Cl)C=C1Cl
-
MassMS-NW-1858 2,4-dichlorobenzoic acid C7H4Cl2O2 (Mass of molecular ion: 190)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
17.0 1.4 18.0 6.5 36.0 2.1 37.0 5.2 38.0 2.6 39.0 1.2 44.0 4.5 45.0 3.9 49.0 3.0 50.0 9.7 51.0 3.0 53.0 1.7 54.5 3.0 55.0 3.5 55.5 1.3 56.0 1.0 60.0 1.0 61.0 2.1 62.0 1.8 63.0 5.1 72.0 1.4 72.5 2.2 73.0 7.8 73.5 1.4 74.0 21.5 75.0 21.2 76.0 2.0 81.0 4.6 82.0 3.1 84.0 5.3 85.0 3.3 86.0 2.0 86.5 2.4 87.0 1.6 87.5 1.8 98.0 1.7 99.0 3.8 101.0 1.4 108.0 1.4 109.0 15.6 110.0 9.3 111.0 11.0 112.0 3.3 113.0 2.1 139.0 3.5 141.0 1.2 145.0 25.5 146.0 3.8 147.0 16.6 148.0 2.3 149.0 2.7 156.0 2.6 158.0 1.0 162.0 3.4 164.0 2.1 173.0 100.0 174.0 7.7 175.0 64.6 176.0 5.3 177.0 10.6 190.0 60.5 191.0 4.9 192.0 40.3 193.0 3.1 194.0 6.4
90 MHz in DMSO-d6
-
1H NMR 89.56 MHz C7 H4 Cl2 O2 0.040 g : 0.5 ml CDCl3 2,4-dichlorobenzoic acid 
Assign. Shift(ppm)
A 13.5 B 7.843 C 7.707 D 7.532
Hz ppm Int.1213.33 13.548 60 707.72 7.903 586 699.38 7.810 1000 691.23 7.719 697 689.21 7.696 798 678.40 7.575 594 676.29 7.552 438 673.45 7.520 29 670.06 7.482 327 667.96 7.459 268
in DMSO-d6
KBr disc
nujol mull
4880 A,100M,powder
