2-CHLORO-5-HYDROXYBENZOTRIFLUORIDE(6294-93-5) IR1
Product Name2-CHLORO-5-HYDROXYBENZOTRIFLUORIDE
CAS6294-93-5
Molecular FormulaC7H4ClF3O
Molecular Weight196.55
InChIInChI=1S/C7H4ClF3O/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
InChIKey ZLFPIEUWXNRPNM-UHFFFAOYSA-N
SmilesC1(O)=CC=C(Cl)C(C(F)(F)F)=C1
-
MassMS-KW-0171 4-chloro-3-(trifluoromethyl)phenol C7H4ClF3O (Mass of molecular ion: 196)
Source Temperature: 250 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.9 28.0 1.9 31.0 1.1 37.0 1.4 38.0 1.8 39.0 1.9 50.0 1.4 53.0 2.1 57.0 2.0 61.0 2.1 62.0 3.6 63.0 9.2 64.0 1.1 66.0 3.1 69.0 2.2 73.0 3.2 74.0 2.2 75.0 3.2 80.0 2.8 80.5 1.1 81.0 1.8 83.0 3.7 88.0 1.2 91.0 1.2 93.0 1.0 97.0 1.1 98.0 1.9 99.0 5.5 101.0 1.5 113.0 8.0 114.0 2.2 117.0 1.2 131.0 1.1 132.0 7.2 133.0 4.5 141.0 2.3 146.0 7.7 147.0 1.6 148.0 12.6 149.0 1.6 150.0 3.4 161.0 19.8 162.0 2.0 167.0 1.8 175.0 1.5 177.0 14.4 178.0 1.3 179.0 6.0 195.0 1.8 196.0 100.0 197.0 8.4 198.0 32.5 199.0 2.5
400 MHz in CDCl3
-
1H NMR 399.65 MHz C7 H4 Cl F3 O 0.043 g : 0.5 ml CDCl3 4-chloro-3-(trifluoromethyl)phenol 
Assign. Shift(ppm)
A 7.347 B 7.164 C 6.938 D 5.38
Hz ppm Int.2940.67 7.359 350 2940.06 7.357 355 2931.76 7.336 384 2931.40 7.335 389 2864.50 7.168 504 2861.57 7.161 515 2778.69 6.953 265 2778.08 6.952 257 2775.63 6.946 241 2775.15 6.944 235 2770.02 6.932 237 2769.41 6.930 231 2766.97 6.924 216 2766.48 6.923 207 2151.00 5.383 1000
in CDCl3
KBr disk
Nujol
