4-tert-Butylbenzoyl chloride(1710-98-1) IR1
Product Name4-tert-Butylbenzoyl chloride
CAS1710-98-1
Molecular FormulaC11H13ClO
Molecular Weight196.67
InChIInChI=1S/C11H13ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3
InChIKey WNLMYNASWOULQY-UHFFFAOYSA-N
SmilesC(Cl)(=O)C1=CC=C(C(C)(C)C)C=C1
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MassMS-NW-7785 p-tert-butylbenzoyl chloride C11H13ClO (Mass of molecular ion: 196)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 2.0 29.0 2.3 39.0 5.1 41.0 8.9 50.0 3.6 51.0 6.4 52.0 1.1 53.0 1.0 55.0 1.4 57.0 2.1 57.5 1.2 58.0 3.6 63.0 2.5 65.0 3.5 71.0 1.6 72.0 4.4 72.5 1.6 73.0 2.4 74.0 1.4 75.0 2.0 76.0 2.0 77.0 5.9 78.0 1.8 89.0 1.9 90.0 2.7 91.0 8.4 102.0 1.9 103.0 3.5 105.0 3.8 115.0 6.0 116.0 1.7 117.0 5.4 118.0 9.0 119.0 2.6 125.0 8.4 127.0 3.0 131.0 1.0 133.0 1.7 145.0 3.4 146.0 6.0 153.0 11.9 154.0 1.4 155.0 4.0 161.0 100.0 162.0 12.4 163.0 1.4 181.0 22.8 182.0 2.8 183.0 7.8 196.0 3.2 198.0 1.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C11 H13 Cl O 0.05 ml : 0.5 ml CDCl3 p-tert-butylbenzoyl chloride 
Assign. Shift(ppm)
A 8.029 B 7.516 C 1.346
Hz ppm Int.724.31 8.088 65 722.25 8.065 24 717.56 8.013 29 715.44 7.989 89 676.94 7.559 87 674.81 7.535 27 670.13 7.483 23 668.06 7.460 58 120.63 1.347 1000
in CDCl3
liquid film
4880 A,200 M,liquid
