2,4,5-Trichlorophenoxyacetic acid(93-76-5) Raman
Product Name2,4,5-Trichlorophenoxyacetic acid
CAS93-76-5
Molecular FormulaC8H5Cl3O3
Molecular Weight255.48
InChIInChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
InChIKey SMYMJHWAQXWPDB-UHFFFAOYSA-N
SmilesC(O)(=O)COC1=CC(Cl)=C(Cl)C=C1Cl
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MassMS-NW-4882 (2,4,5-trichlorophenoxy)acetic acid C8H5Cl3O3 (Mass of molecular ion: 254)
Source Temperature: 180 °C Sample Temperature: 120 °C Direct, 75 eV
14.0 1.9 17.0 2.2 18.0 10.6 28.0 16.6 29.0 5.0 31.0 12.0 32.0 5.0 35.5 1.0 36.5 5.3 37.5 3.0 39.0 1.7 43.0 3.9 43.5 1.1 44.5 2.2 45.5 5.0 47.0 1.0 48.0 1.1 49.0 1.4 50.0 2.5 53.0 1.6 59.0 3.9 60.0 1.5 61.0 5.8 62.0 8.1 63.0 1.6 72.0 3.4 73.0 5.9 74.0 9.6 75.0 3.2 77.0 1.3 83.0 3.4 84.0 3.9 85.0 2.8 86.0 1.4 87.0 1.2 96.0 2.7 97.0 19.7 98.0 2.2 99.0 7.3 107.0 6.2 108.0 5.1 109.0 12.3 110.0 2.8 111.0 6.3 112.0 1.1 113.0 1.7 119.0 1.1 128.0 1.1 131.0 1.6 132.0 6.9 133.0 4.4 134.0 4.8 135.0 2.4 141.0 1.1 143.0 9.6 144.0 6.5 145.0 14.8 146.0 11.7 147.0 8.0 148.0 5.9 149.0 2.9 150.0 1.3 151.0 1.1 160.0 3.8 161.0 1.1 162.0 4.6 163.0 2.0 164.0 1.8 165.0 1.1 167.0 24.2 168.0 1.6 169.0 23.9 170.0 1.5 171.0 7.9 173.0 2.1 175.0 2.2 177.0 2.6 179.0 16.0 180.0 2.2 181.0 17.3 182.0 2.1 183.0 7.5 185.0 1.8 190.0 1.2 191.0 2.0 192.0 2.6 193.0 1.4 194.0 1.5 195.0 17.5 196.0 100.0 197.0 22.9 198.0 94.8 199.0 12.0 200.0 30.9 201.0 2.8 202.0 3.6 209.0 22.5 210.0 2.4 211.0 22.0 212.0 1.9 213.0 7.0 219.0 7.3 220.0 1.8 221.0 4.7 222.0 1.1 250.0 4.2 252.0 2.5 254.0 66.8 255.0 6.2 256.0 64.5 257.0 6.1 258.0 21.2 259.0 1.9 260.0 2.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H5 Cl3 O3 0.037 g : 0.5 ml DMSO-d6 (2,4,5-trichlorophenoxy)acetic acid 
Assign. Shift(ppm)
A 13.2 B 7.828 C 7.427 D 4.914
Hz ppm Int.5288.02 13.232 60 3130.32 7.833 24 3128.48 7.829 311 3126.10 7.823 171 3119.88 7.807 55 3119.51 7.806 53 3119.14 7.805 51 2968.58 7.428 488 2963.82 7.417 80 1972.15 4.935 24 1971.79 4.934 24 1964.09 4.915 1000
KBr disc
nujol mull
