3-Pyridyl bromide(626-55-1) IR1
Product Name3-Pyridyl bromide
CAS626-55-1
Molecular FormulaC5H4BrN
Molecular Weight158
InChIInChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H
InChIKey NYPYPOZNGOXYSU-UHFFFAOYSA-N
SmilesC1=NC=CC=C1Br
-
MassMS-NW-1139 3-bromopyridine C5H4BrN (Mass of molecular ion: 157)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
18.0 1.7 25.0 1.2 26.0 3.4 27.0 2.6 28.0 3.9 37.0 3.2 38.0 3.9 38.5 1.6 39.0 2.1 49.0 6.8 50.0 29.9 51.0 59.5 52.0 6.7 75.0 2.5 76.0 4.6 77.0 1.8 78.0 100.0 79.0 6.0 81.0 1.2 104.0 2.0 106.0 2.1 129.0 1.1 131.0 1.2 157.0 78.2 158.0 5.1 159.0 75.8 160.0 4.5
parameter in DMSO-d6
90 MHz in CDCl3
-
1H NMR 300 MHz C5 H4 Br N 30 % in DMSO 3-bromopyridine 
Parameter ppm Hz
D(A) 8.79 D(B) 8.18 D(C) 7.72 D(D) 8.77 J(A,B) 1.8 J(A,C) 0.8 J(A,D) 0.0 J(B,C) 8.3 J(B,D) 1.9 J(C,D) 4.8 BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.) 66, 159 (1962)
Hz ppm Int.2638.20 8.794 879 2637.53 8.792 971 2636.49 8.788 1000 2635.78 8.786 958 2634.40 8.781 779 2632.48 8.775 706 2629.58 8.765 690 2627.68 8.759 684 2460.10 8.200 341 2458.26 8.194 612 2456.44 8.188 336 2451.81 8.173 389 2449.97 8.167 689 2448.13 8.160 371 2322.73 7.742 436 2322.09 7.740 438 2317.93 7.726 437 2317.29 7.724 439 2314.43 7.715 405 2313.79 7.713 400 2309.64 7.699 379 2308.99 7.697 376
-
1H NMR 89.56 MHz C5 H4 Br N 0.04 ml : 0.5 ml CDCl3 3-bromopyridine Assign. Shift(ppm)
A 8.682 B 8.523 C 7.804 D 7.190
Hz ppm Int.779.13 8.700 903 778.63 8.694 919 776.81 8.674 1000 776.31 8.669 984 766.50 8.559 671 765.06 8.543 751 761.81 8.507 752 760.38 8.491 798 705.50 7.878 641 704.00 7.861 667 703.13 7.851 652 701.63 7.835 609 697.38 7.787 842 695.88 7.770 864 695.00 7.761 859 693.50 7.744 802 650.19 7.260 845 649.44 7.252 860 645.50 7.208 801 644.75 7.200 799 642.06 7.170 663 641.31 7.161 652 637.31 7.117 607 636.56 7.108 613
in CDCl3
liquid film
