1,1,1-TRICHLORO-2-PROPANOL(76-00-6) 13C NMR
Product Name1,1,1-TRICHLORO-2-PROPANOL
CAS76-00-6
Molecular FormulaC3H5Cl3O
Molecular Weight163.43
InChIInChI=1S/C3H5Cl3O/c1-2(7)3(4,5)6/h2,7H,1H3
InChIKey HCMBPASAOZIEDZ-UHFFFAOYSA-N
SmilesC(Cl)(Cl)(Cl)C(O)C
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MassMS-NW-6844 1,1,1-trichloro-2-propanol C3H5Cl3O (Mass of molecular ion: 162)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 2.3 19.0 3.7 26.0 1.3 27.0 13.4 28.0 1.1 29.0 5.1 36.0 2.1 39.0 1.6 42.0 1.0 43.0 7.8 45.0 100.0 46.0 2.4 47.0 2.3 48.0 1.7 49.0 1.5 63.0 11.7 65.0 3.9 82.0 2.0 83.0 4.2 84.0 1.4 85.0 2.8 91.0 9.1 93.0 3.1 111.0 2.9 112.0 1.1 113.0 1.8 127.0 3.4 129.0 2.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C3 H5 Cl3 O 0.048 g : 0.5 ml CDCl3 1,1,1-trichloro-2-propanol 
Assign. Shift(ppm)
A 4.276 B 2.844 C 1.531 J(A,B)=5.5HZ J(A,C)=6.0HZ
Hz ppm Int.394.94 4.410 26 388.94 4.343 87 386.44 4.315 24 383.19 4.279 128 379.56 4.239 25 379.06 4.233 29 377.25 4.213 96 371.25 4.146 30 257.31 2.874 144 254.69 2.844 44 251.75 2.811 135 140.00 1.564 1000 137.31 1.534 79 133.94 1.496 958 131.31 1.467 48 130.31 1.456 34
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
