2-Chlorobenzonitrile(873-32-5) 13C NMR
Product Name2-Chlorobenzonitrile
CAS873-32-5
Molecular FormulaC7H4ClN
Molecular Weight137.57
InChIInChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChIKey NHWQMJMIYICNBP-UHFFFAOYSA-N
SmilesC(#N)C1=CC=CC=C1Cl
-
MassMS-NW-7653 o-chlorobenzonitrile C7H4ClN (Mass of molecular ion: 137)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
27.0 1.2 37.0 2.6 38.0 2.1 39.0 1.9 49.0 2.1 50.0 10.4 50.5 2.7 51.0 7.2 52.0 1.7 61.0 1.1 62.0 1.3 63.0 1.1 68.5 3.3 69.5 1.1 73.0 2.5 74.0 4.6 75.0 13.6 76.0 7.8 86.0 1.1 99.0 2.1 100.0 2.6 101.0 3.5 102.0 31.8 103.0 2.8 110.0 2.8 137.0 100.0 138.0 8.0 139.0 31.9 140.0 2.6
parameter in CDCl3
-
1H NMR 300 MHz C7 H4 Cl N in CCl4 o-chlorobenzonitrile 
Parameter ppm Hz
D(A) 7.64 D(B) 7.38 D(C) 7.53 D(D) 7.50 J(A,B) 7.52 J(A,C) 1.48 J(A,D) 0.46 J(B,C) 7.58 J(B,D) 0.95 J(C,D) 8.08 SMITH,W.B. & ROARK,J.L. J.AM.CHEM.SOC. 89, 5018 (1967)
Hz ppm Int.2296.41 7.655 348 2295.43 7.651 363 2295.00 7.650 348 2289.42 7.631 367 2288.80 7.629 428 2288.15 7.627 443 2287.53 7.625 401 2268.99 7.563 110 2267.55 7.558 100 2262.22 7.541 122 2260.95 7.536 417 2259.50 7.532 373 2254.17 7.514 749 2252.99 7.510 1000 2251.79 7.506 742 2251.20 7.504 675 2245.55 7.485 184 2245.12 7.484 178 2243.77 7.479 76 2243.18 7.477 62 2230.11 7.434 19 2221.50 7.405 363 2219.66 7.399 313 2214.72 7.382 316 2214.07 7.380 361 2212.92 7.376 306 2212.13 7.374 296 2207.44 7.358 210 2205.49 7.352 201
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
