2-Bromotoluene(95-46-5) IR1
Product Name2-Bromotoluene
CAS95-46-5
Molecular FormulaC7H7Br
Molecular Weight171.03
InChIInChI=1S/C7H7Br/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
InChIKey QSSXJPIWXQTSIX-UHFFFAOYSA-N
SmilesC1(Br)=CC=CC=C1C
-
MassMS-NW-0967 o-bromotoluene C7H7Br (Mass of molecular ion: 170)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.4 37.0 1.9 38.0 3.9 39.0 13.2 40.0 1.0 41.0 1.8 43.0 1.5 44.0 1.5 45.0 4.5 49.0 1.0 50.0 6.2 51.0 6.3 52.0 1.2 61.0 2.7 62.0 6.3 63.0 14.3 64.0 4.2 65.0 19.4 66.0 1.0 74.0 1.6 75.0 1.3 85.0 1.6 86.0 1.9 89.0 18.0 90.0 18.7 91.0 100.0 92.0 7.9 169.0 3.1 170.0 36.0 171.0 5.7 172.0 35.4 173.0 2.7
90 MHz in CDCl3
parameter in CDCl3
-
1H NMR 89.56 MHz C7 H7 Br 10.6 mol% in CDCl3 o-bromotoluene 
Assign. Shift(ppm)
A 7.49 B 6.87 to 7.25 C 2.37
Hz ppm Int.675.94 7.548 52 675.63 7.544 57 674.88 7.536 108 673.63 7.522 59 673.19 7.517 53 667.75 7.456 117 667.13 7.449 84 666.69 7.445 98 666.25 7.440 101 665.94 7.436 82 644.94 7.202 186 643.81 7.189 216 641.13 7.159 159 640.69 7.154 186 640.38 7.151 198 639.75 7.144 425 638.44 7.129 254 637.19 7.115 38 636.56 7.108 45 636.06 7.103 39 633.50 7.074 111 633.00 7.068 112 632.50 7.063 85 630.94 7.045 45 630.44 7.040 30 629.63 7.031 63 628.81 7.022 63 627.94 7.012 71 626.56 6.996 31 626.00 6.990 68 625.44 6.984 68 624.88 6.978 31 624.06 6.969 30 623.63 6.964 35 622.56 6.952 45 621.69 6.942 41 620.25 6.926 42 212.13 2.369 1000 211.63 2.363 911
-
1H NMR 300 MHz C7 H7 Br 4.9 mol% in CCl4 o-bromotoluene Parameter ppm Hz
D(A) 7.139 D(B) 7.102 D(C) 6.954 D(D) 7.448 J(A,B) 7.59 J(A,C) 1.66 J(A,D) 0.38 J(B,C) 7.45 J(B,D) 1.28 J(C,D) 8.01 D(E) 2.38 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972) SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
Hz ppm Int.2238.88 7.463 65 2238.13 7.460 66 2231.02 7.437 73 2230.08 7.434 74 2147.64 7.159 22 2145.57 7.152 33 2140.44 7.135 97 2140.11 7.134 98 2137.80 7.126 133 2136.39 7.121 75 2130.60 7.102 83 2129.38 7.098 80 2123.03 7.077 29 2121.80 7.073 29 2094.32 6.981 55 2092.16 6.974 50 2087.36 6.958 46 2086.41 6.955 57 2085.19 6.951 46 2084.25 6.947 50 2079.36 6.931 36 2077.28 6.924 34 714.01 2.380 1000
in CDCl3
liquid film
4880 A,150M,liquid
