Product Name3-Chloroperoxybenzoic acid
CAS937-14-4
Molecular FormulaC7H5ClO3
Molecular Weight172.57
InChIInChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H
InChIKey NHQDETIJWKXCTC-UHFFFAOYSA-N
SmilesC1(C(OO)=O)=CC=CC(Cl)=C1
Mass
MS-IW-3922 m-chloroperbenzoic acid C7H5ClO3 (Mass of molecular ion: 172)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
17.0 1.3 18.0 6.4 28.0 1.6 37.0 2.3 37.5 1.4 38.0 4.1 39.0 2.1 44.0 7.7 45.0 1.8 49.0 1.7 50.0 13.1 51.0 7.1 53.0 1.0 55.5 1.7 60.0 1.0 61.0 1.5 63.0 1.9 64.0 2.4 65.0 3.6 69.5 2.1 73.0 3.3 74.0 9.5 75.0 25.2 76.0 6.9 77.0 8.1 84.0 1.4 85.0 3.1 87.0 1.0 110.0 2.0 111.0 50.2 112.0 5.4 113.0 16.2 114.0 1.5 121.0 1.0 128.0 3.5 130.0 1.1 139.0 100.0 140.0 8.2 141.0 32.8 142.0 2.6 156.0 78.0 157.0 6.5 158.0 25.1 159.0 1.9 170.0 9.2 171.0 1.0 172.0 3.0
400 MHz in CDCl3
1H NMR | 399.65 MHz |
C7 H5 Cl O3 | 0.036 g : 0.5 ml CDCl3 |
m-chloroperbenzoic acid |
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Assign. Shift(ppm) |
Hz ppm Int.
3188.20 7.978 458 3187.83 7.977 493 3186.18 7.973 900 3184.53 7.969 562 3154.49 7.894 385 3153.39 7.891 469 3152.84 7.890 436 3151.75 7.887 386 3148.82 7.879 35 3146.62 7.874 414 3145.52 7.871 504 3145.15 7.870 472 3143.87 7.867 391 3050.45 7.633 329 3049.36 7.631 362 3048.26 7.628 364 3047.16 7.625 365 3042.40 7.613 414 3041.30 7.610 435 3040.20 7.608 476 3039.10 7.605 535 2984.15 7.467 530 2983.78 7.466 541 2975.91 7.447 1000 2971.88 7.437 45 2970.96 7.434 39 2970.23 7.433 39 2967.85 7.427 652
in CDCl3
KBr disc
nujol mull
3-Chloroperoxybenzoic acid(937-14-4) 1H NMR Atlas of Related Products
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