2-Chlorobenzoic acid(118-91-2) Raman
Product Name2-Chlorobenzoic acid
CAS118-91-2
Molecular FormulaC7H5ClO2
Molecular Weight156.57
InChIInChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
InChIKey IKCLCGXPQILATA-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC=C1Cl
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MassMS-NW-1839 o-chlorobenzoic acid C7H5ClO2 (Mass of molecular ion: 156)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.2 27.0 1.3 28.0 1.1 37.0 4.0 37.5 2.7 38.0 6.5 39.0 4.8 45.0 3.5 49.0 2.7 50.0 19.7 51.0 10.6 53.0 1.2 55.5 2.2 61.0 1.6 63.0 2.3 64.0 3.1 65.0 4.2 69.5 2.7 73.0 3.1 74.0 10.3 75.0 25.9 76.0 15.4 77.0 9.4 84.0 1.8 85.0 3.4 87.0 1.2 92.0 1.2 110.0 1.3 111.0 36.6 112.0 4.0 113.0 11.9 114.0 1.3 121.0 1.2 128.0 2.9 139.0 100.0 140.0 7.8 141.0 31.9 142.0 2.5 156.0 70.8 157.0 5.6 158.0 23.0 159.0 1.8
400 MHz in DMSO-d6
90 MHz in DMSO-d6
in CDCl3
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1H NMR 399.65 MHz C7 H5 Cl O2 0.032 g : 0.5 ml DMSO-d6 o-chlorobenzoic acid 
Assign. Shift(ppm)
A 13.43 B 7.808 C 7.56 D 7.55 E 7.447
Hz ppm Int.5365.68 13.426 69 3125.74 7.822 279 3124.64 7.819 476 3123.54 7.816 326 3120.79 7.809 31 3120.24 7.808 33 3118.04 7.802 330 3117.31 7.801 383 3116.39 7.798 379 3115.85 7.797 371 3028.47 7.578 45 3026.64 7.574 104 3025.91 7.572 127 3021.51 7.561 1000 3020.42 7.558 985 3018.58 7.554 655 3018.03 7.552 612 3015.65 7.546 617 3014.19 7.543 515 3010.89 7.534 30 3007.59 7.526 134 3006.13 7.522 127 2988.36 7.478 55 2983.23 7.465 348 2981.22 7.460 68 2980.30 7.458 317 2977.37 7.450 254 2975.54 7.446 337 2974.62 7.444 271 2972.98 7.439 302 2970.78 7.434 34 2969.31 7.430 229 2966.93 7.424 218
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1H NMR 89.56 MHz C7 H5 Cl O2 0.043 g : 0.5 ml DMSO-d6 o-chlorobenzoic acid Assign. Shift(ppm)
A 13. B 7.80 C 7.67 to 7.10
Hz ppm Int.704.88 7.871 146 703.32 7.854 245 700.98 7.827 167 697.75 7.791 276 696.19 7.774 249 694.92 7.760 260 692.19 7.729 95 691.11 7.717 75 689.06 7.694 63 687.79 7.680 58 687.11 7.673 58 686.52 7.666 56 685.25 7.652 61 684.67 7.645 63 683.69 7.634 71 680.86 7.603 159 679.69 7.590 232 678.32 7.574 456 675.20 7.540 1000 672.75 7.512 736 669.63 7.477 241 668.16 7.461 258 667.38 7.452 238 665.72 7.434 324 662.60 7.399 140 661.72 7.389 180 660.94 7.380 161 656.84 7.335 84 654.39 7.307 38
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1HNMR (400 MHz, CDCl3): δ 8.09(d, J = 7.44 Hz, 1H), 7.50 (m, 1H), 7.40(m, 1H), 7.31(m, 1H)
in CDCl3
in DMSO-d6
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13CNMR (100MHz, CDCl3) δ 171.09, 134.83, 133.65, 132.54, 131.56, 128.46, 126.75.
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CCl4 solution
KBr disc
nujol mull
4880 A,100M,powder
