3-Chlorobenzoic acid(535-80-8) IR1
Product Name3-Chlorobenzoic acid
CAS535-80-8
Molecular FormulaC7H5ClO2
Molecular Weight156.57
InChIInChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKey LULAYUGMBFYYEX-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC(Cl)=C1
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MassMS-NW-1837 m-chlorobenzoic acid C7H5ClO2 (Mass of molecular ion: 156)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.6 27.0 1.2 36.0 1.3 37.0 4.3 37.5 2.6 38.0 7.1 39.0 4.3 45.0 4.0 49.0 2.9 50.0 21.1 51.0 12.5 52.0 1.2 53.0 1.4 55.5 2.7 60.0 1.1 61.0 2.0 62.0 1.2 63.0 2.2 64.0 2.6 65.0 5.2 69.5 2.9 73.0 4.1 74.0 13.2 75.0 30.5 76.0 9.0 77.0 14.0 78.0 1.1 84.0 1.7 85.0 3.8 86.0 1.0 87.0 1.2 99.0 1.0 105.0 5.8 110.0 2.5 111.0 53.1 112.0 5.1 113.0 17.3 114.0 1.3 121.0 1.4 122.0 5.0 128.0 2.4 138.0 1.1 139.0 99.5 140.0 8.3 141.0 31.4 142.0 2.6 156.0 100.0 157.0 8.2 158.0 32.4 159.0 2.4
90 MHz in DMSO-d6
400 MHz in DMSO-d6
in DMSO_d6
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1H NMR 89.56 MHz C7 H5 Cl O2 0.044 g : 0.5 ml DMSO-d6 m-chlorobenzoic acid 
Assign. Shift(ppm)
A 7.93 B 7.92 C 7.694 D 7.574 E 6. COOH PEAK MAY CONTAIN H2O SIGNAL IN THE SOLVENT.
Hz ppm Int.715.72 7.992 140 714.16 7.975 404 712.30 7.954 557 710.16 7.930 786 708.20 7.908 1000 706.54 7.890 604 704.88 7.871 225 696.88 7.782 126 695.21 7.763 254 692.97 7.738 154 688.87 7.692 495 687.11 7.673 679 685.06 7.650 343 683.30 7.630 746 679.49 7.587 176 675.59 7.544 577 667.68 7.456 196
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1H NMR 399.65 MHz C7 H5 Cl O2 0.036 g : 0.5 ml DMSO-d6 m-chlorobenzoic acid Assign. Shift(ppm)
A 13. B 7.93 C 7.711 D 7.562 90MHZ : HSP-04-022
Hz ppm Int.3179.62 7.957 21 3170.64 7.934 684 3169.58 7.931 855 3168.93 7.930 783 3167.23 7.926 1000 3165.09 7.920 917 3163.17 7.915 660 3156.97 7.900 33 3154.62 7.894 27 3152.27 7.888 22 3087.31 7.726 363 3086.45 7.723 390 3085.38 7.721 353 3079.40 7.706 467 3078.33 7.703 498 3077.48 7.701 454 3029.83 7.582 524 3027.26 7.575 68 3021.92 7.562 852 3013.80 7.542 402
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1HNMR (400 MHz, DMSO) δ 13.34 (s, 1H), 7.79 (m, 2H), 7.70(m, 1H), 7.55(t, J = 8.08 Hz, 1H);
in DMSO_d6
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13CNMR (100MHz, DMSO) δ 166.54, 133.82, 133.37, 133.15, 131.30, 129.30, 128.37.
KBr disc
nujol mull
4880 A,100M,powder
