Phenyl chlorothionocarbonate(1005-56-7) 13C NMR
Product NamePhenyl chlorothionocarbonate
CAS1005-56-7
Molecular FormulaC7H5ClOS
Molecular Weight172.63
InChIInChI=1S/C7H5ClOS/c8-7(10)9-6-4-2-1-3-5-6/h1-5H
InChIKey KOSYAAIZOGNATQ-UHFFFAOYSA-N
SmilesC(Cl)(=S)OC1=CC=CC=C1
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MassMS-IW-1511 o-phenyl chloro(thioformate) C7H5ClOS (Mass of molecular ion: 172)
Source Temperature: 250 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 2.0 32.0 1.9 36.0 1.0 37.0 2.2 38.0 5.6 39.0 19.5 40.0 1.2 44.0 3.2 49.0 1.0 50.0 10.6 51.0 29.3 52.0 1.4 60.0 4.6 61.0 1.2 62.0 2.5 63.0 6.4 64.0 2.4 65.0 19.9 66.0 3.0 68.5 1.1 69.0 1.6 74.0 3.0 75.0 2.2 76.0 3.2 77.0 96.5 78.0 6.9 79.0 79.7 80.0 1.6 81.0 29.6 83.0 1.3 93.0 1.1 94.0 8.9 95.0 1.0 108.0 2.4 109.0 68.6 110.0 5.6 111.0 3.5 112.0 4.3 114.0 1.4 137.0 100.0 138.0 8.5 139.0 5.2 144.0 5.7 146.0 2.2 172.0 24.3 173.0 2.2 174.0 8.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H5 Cl O S 0.05 ml : 0.5 ml CDCl3 o-phenyl chloro(thioformate) 
Assign. Shift(ppm)
A 7.406 B 7.293 C 7.101
Hz ppm Int.2970.46 7.433 87 2968.63 7.429 321 2967.90 7.427 382 2966.06 7.422 215 2963.26 7.415 122 2961.91 7.412 253 2960.69 7.409 717 2960.08 7.407 695 2959.23 7.405 611 2957.52 7.401 173 2954.22 7.393 305 2952.39 7.388 692 2949.83 7.382 143 2922.36 7.313 224 2921.26 7.310 449 2920.04 7.307 268 2917.24 7.300 33 2915.53 7.296 197 2913.70 7.291 509 2911.99 7.287 193 2909.91 7.282 30 2907.47 7.276 144 2906.37 7.273 264 2905.27 7.270 147 2845.21 7.120 199 2843.51 7.116 759 2842.41 7.113 1000 2840.21 7.107 299 2836.79 7.099 281 2835.94 7.097 445 2834.84 7.094 803 2833.74 7.091 838 2831.05 7.084 118
in CDCl3
liquid film
