4-Chlorobenzoic acid(74-11-3) IR1
Product Name4-Chlorobenzoic acid
CAS74-11-3
Molecular FormulaC7H5ClO2
Molecular Weight156.57
InChIInChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKey XRHGYUZYPHTUJZ-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(Cl)C=C1
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MassMS-NW-1834 p-chlorobenzoic acid C7H5ClO2 (Mass of molecular ion: 156)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.7 27.0 1.7 28.0 1.0 36.0 1.1 37.0 6.1 37.5 3.5 38.0 9.3 39.0 4.9 45.0 3.5 49.0 3.1 50.0 26.3 51.0 13.3 52.0 1.2 53.0 1.6 55.5 2.6 61.0 2.1 62.0 1.2 63.0 2.0 64.0 3.8 65.0 5.2 69.5 2.1 73.0 4.9 74.0 15.1 75.0 33.6 76.0 8.7 77.0 7.4 84.0 1.5 85.0 3.8 87.0 1.2 104.0 1.0 110.0 1.9 111.0 49.5 112.0 4.3 113.0 15.9 114.0 1.2 128.0 2.9 139.0 100.0 140.0 7.9 141.0 32.8 142.0 2.9 156.0 85.3 157.0 6.6 158.0 28.1 159.0 2.2 173.0 1.0 190.0 1.0
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C7 H5 Cl O2 0.043 g : 0.5 ml DMSO-d6 p-chlorobenzoic acid 
Assign. Shift(ppm)
A 7.965 B 7.580 C 5. COOH PEAK MAY CONTAIN H2O SIGNAL IN THE SOLVENT.
Hz ppm Int.721.19 8.053 70 718.85 8.027 666 716.80 8.004 210 715.72 7.992 39 712.21 7.953 248 710.06 7.929 897 707.81 7.904 147 706.35 7.887 28 684.57 7.644 137 682.32 7.619 1000 680.18 7.595 256 675.59 7.544 201 674.02 7.526 492 673.54 7.521 594 671.19 7.495 71
DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
