4-TRIFLUOROMETHYLPHTHALIC ACID(835-58-5) 1H NMR
Product Name4-TRIFLUOROMETHYLPHTHALIC ACID
CAS835-58-5
Molecular FormulaC9H5F3O4
Molecular Weight234.13
InChIInChI=1S/C9H5F3O4/c10-9(11,12)4-1-2-5(7(13)14)6(3-4)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKey VNLYHYHJIXGBFX-UHFFFAOYSA-N
SmilesC1(C(O)=O)=CC=C(C(F)(F)F)C=C1C(O)=O
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MassMS-IW-7685 4-(trifluoromethyl)phthalic acid C9H5F3O4 (Mass of molecular ion: 234)
Source Temperature: 160 °C Sample Temperature: 150 °C Direct, 75 eV
18.0 3.2 28.0 2.1 37.0 1.6 44.0 1.2 50.0 8.0 51.0 1.0 62.0 2.3 62.5 2.1 63.0 1.5 69.0 2.8 73.0 2.2 74.0 9.8 75.0 17.0 76.0 1.3 76.5 1.4 83.0 1.1 86.0 3.7 93.0 2.0 94.0 6.9 95.0 1.1 99.0 2.0 113.0 2.5 118.0 1.3 123.0 1.8 125.0 13.1 126.0 1.3 143.0 11.4 144.0 64.8 145.0 11.2 161.0 5.7 172.0 100.0 173.0 26.3 174.0 2.1 189.0 2.9 190.0 17.9 191.0 1.5 197.0 13.0 198.0 1.3 215.0 2.1 216.0 13.1 217.0 8.8 234.0 2.9
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H5 F3 O4 0.042 g : 0.5 ml DMSO-d6 4-(trifluoromethyl)phthalic acid 
Assign. Shift(ppm)
A 13.7 B 8.050 C 7.998 D 7.911
Hz ppm Int.5464.11 13.673 72 3217.87 8.052 886 3217.23 8.051 944 3216.59 8.049 1000 3209.53 8.031 33 3202.06 8.013 417 3200.99 8.010 370 3194.15 7.993 603 3192.87 7.990 576 3192.23 7.988 561 3185.39 7.971 23 3184.75 7.969 22 3165.30 7.921 833 3157.18 7.900 567
in DMSO-d6
KBr disc
nujol mull
