Methyl 2,3-dibromopropionate(1729-67-5) MS
Product NameMethyl 2,3-dibromopropionate
CAS1729-67-5
Molecular FormulaC4H6Br2O2
Molecular Weight245.9
InChIInChI=1S/C4H6Br2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3
InChIKey ROXQOUUAPQUMLN-UHFFFAOYSA-N
SmilesC(OC)(=O)C(Br)CBr
-
MassMS-NW-5856 methyl 2,3-dibromopropionate C4H6Br2O2 (Mass of molecular ion: 244)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
14.0 1.4 15.0 51.6 25.0 2.7 26.0 17.1 27.0 59.8 28.0 4.1 29.0 6.2 30.0 2.0 31.0 4.2 39.0 2.5 41.0 6.0 42.0 1.1 43.0 4.8 45.0 2.5 53.0 2.7 54.0 1.5 55.0 37.7 56.0 1.8 58.0 2.2 59.0 82.5 60.0 1.8 79.0 2.3 80.0 3.0 81.0 2.4 82.0 2.9 85.0 2.3 93.0 2.0 94.0 1.8 95.0 9.5 96.0 1.6 97.0 8.4 105.0 15.0 106.0 21.3 107.0 15.4 108.0 21.0 121.0 12.6 123.0 18.0 125.0 6.8 133.0 6.2 135.0 6.3 137.0 3.0 139.0 3.0 164.0 1.1 165.0 100.0 166.0 5.6 167.0 95.3 168.0 5.0 185.0 11.6 186.0 1.0 187.0 23.1 189.0 10.8 213.0 2.7 215.0 4.7 217.0 2.4
90 MHz in CDCl3
parameter in CDCl3
-
1H NMR 89.56 MHz C4 H6 Br2 O2 0.04 ml : 0.5 ml CDCl3 methyl 2,3-dibromopropionate 
Assign. Shift(ppm)
A *1 4.452 B *1 3.919 C 3.844 D 3.697 J(A,B)=10.8HZ. J(A,D)=4.8HZ. J(B,D)=9.8HZ.
Hz ppm Int.407.69 4.553 62 402.94 4.500 76 396.94 4.433 93 392.19 4.380 109 362.56 4.049 74 352.75 3.939 135 351.81 3.929 41 344.38 3.846 1000 342.00 3.819 124 336.25 3.755 123 331.50 3.702 118 326.50 3.646 60 321.69 3.592 44
-
1H NMR 300 MHz C4 H6 Br2 O2 0.04 ml : 0.5 ml CDCl3 methyl 2,3-dibromopropionate Parameter ppm Hz
D(A) 4.452 D(B) 3.919 D(C) 3.697 J(A,B) -10.75 J(A,C) 4.75 J(B,C) 9.81 D(D) 3.844
Hz ppm Int.1343.56 4.479 77 1338.80 4.463 80 1332.82 4.443 88 1328.06 4.427 91 1186.15 3.954 77 1176.34 3.921 111 1175.45 3.918 81 1165.61 3.885 91 1153.20 3.844 1000 1116.00 3.720 98 1111.24 3.704 95 1106.20 3.687 74 1101.43 3.671 70
in CDCl3
liquid film
4880 A,200 M,liquid
