3,4-Dichlorobenzotrichloride(13014-24-9) MS
Product Name3,4-Dichlorobenzotrichloride
CAS13014-24-9
Molecular FormulaC7H3Cl5
Molecular Weight264.36
InChIInChI=1S/C7H3Cl5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
InChIKey ATYLRBXENHNROH-UHFFFAOYSA-N
SmilesC1(Cl)=CC=C(C(Cl)(Cl)Cl)C=C1Cl
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MassMS-IW-9263 alpha,alpha,alpha,3,4-pentachlorotoluene C7H3Cl5 (Mass of molecular ion: 262)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
28.0 1.8 36.0 2.5 37.0 2.0 38.0 1.2 43.0 2.9 49.0 1.7 50.0 2.5 60.0 7.1 60.5 2.8 61.0 6.1 62.0 2.5 72.0 2.4 73.0 6.1 74.0 2.8 75.0 2.8 78.0 9.6 78.5 1.7 79.0 6.1 80.0 1.0 83.0 1.3 84.0 2.5 85.0 4.1 86.0 5.0 87.0 4.5 95.0 1.8 95.5 3.0 96.0 7.5 96.5 3.3 97.0 8.7 98.0 2.3 99.0 1.4 107.0 5.8 109.0 4.6 111.0 1.1 113.0 2.7 113.5 7.4 114.0 3.8 114.5 9.3 115.0 4.0 115.5 1.9 121.0 2.6 122.0 1.4 123.0 1.1 131.0 1.4 133.0 1.5 157.0 17.4 158.0 1.6 159.0 11.1 161.0 1.9 167.0 1.6 169.0 1.5 173.0 1.3 191.0 2.4 192.0 6.3 193.0 3.5 194.0 6.1 195.0 1.9 196.0 2.0 227.0 78.6 228.0 6.3 229.0 100.0 230.0 7.8 231.0 47.3 232.0 3.7 233.0 10.1 262.0 5.3 264.0 8.2 266.0 5.1 268.0 1.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H3 Cl5 0.05 ml : 0.5 ml CDCl3 alpha,alpha,alpha,3,4-pentachlorotoluene 
Assign. Shift(ppm)
A 8.011 B 7.743 C 7.493
Hz ppm Int.3202.88 8.015 949 3200.32 8.008 965 3197.88 8.002 28 3197.63 8.002 28 3100.46 7.758 516 3097.90 7.752 487 3091.80 7.737 605 3089.23 7.730 582 2998.90 7.504 1000 2990.23 7.483 863 0.00 0.001 394
in CDCl3
liquid film
