PENTAERYTHRITYL TETRABROMIDE(623-97-2) 13C NMR
Product NamePENTAERYTHRITYL TETRABROMIDE
CAS623-97-2
Molecular FormulaC5H8Cl2O3
Molecular Weight187.02
InChIInChI=1S/C5H8Cl2O3/c6-1-3-9-5(8)10-4-2-7/h1-4H2
InChIKey WQULVXNWEYLDJY-UHFFFAOYSA-N
SmilesC(=O)(OCCCl)OCCCl
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MassMS-NW-4218 bis(2-chloroethyl) carbonate C5H8Cl2O3 (Mass of molecular ion: 186)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 1.1 15.0 3.0 26.0 3.4 27.0 65.7 28.0 5.8 29.0 4.5 30.0 3.0 31.0 27.0 43.0 2.7 44.0 3.1 45.0 4.1 49.0 4.9 50.0 1.1 51.0 1.6 57.0 1.1 61.0 1.0 62.0 53.4 63.0 100.0 64.0 19.0 65.0 31.8 79.0 1.0 93.0 8.2 95.0 2.6 125.0 3.7 127.0 1.1 151.0 2.0
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C5 H8 Cl2 O3 0.02 ml : 0.5 ml CDCl3 bis(2-chloroethyl) carbonate 
Assign. Shift(ppm)
A 4.405 B 3.722
Hz ppm Int.401.13 4.479 419 400.63 4.474 392 395.50 4.417 1000 394.13 4.401 506 389.56 4.350 652 338.75 3.783 649 333.75 3.727 506 332.44 3.712 989 329.94 3.685 43 327.31 3.655 438 326.81 3.650 392
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1H NMR 300 MHz C5 H8 Cl2 O3 50 vol% in CCl4 bis(2-chloroethyl) carbonate Parameter ppm Hz
D(A) 3.70 D(B) 4.33 J(A,A') -11.9 J(A,B) 6.59 J(A,B') 4.65 J(A',B) 4.65 J(A',B') 6.59 J(B,B') -11.9 HIRST,R.C. & GRANT,D.M. J.CHEM.PHYS. 40, 1909 (1964)
Hz ppm Int.1304.71 4.349 804 1299.91 4.333 632 1299.18 4.331 997 1298.06 4.327 562 1293.47 4.312 911 1115.54 3.718 911 1110.94 3.703 563 1109.83 3.699 1000 1109.10 3.697 633 1104.30 3.681 804
in CDCl3
liquid film
4880 A,200 M,liquid
