2-Chloronicotinic acid(2942-59-8) MS
Product Name2-Chloronicotinic acid
CAS2942-59-8
Molecular FormulaC6H4ClNO2
Molecular Weight157.55
InChIInChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
InChIKey IBRSSZOHCGUTHI-UHFFFAOYSA-N
SmilesC1(Cl)=NC=CC=C1C(O)=O
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MassMS-NW-7245 2-chloronicotinic acid C6H4ClNO2 (Mass of molecular ion: 157)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 1.4 18.0 6.0 26.0 6.5 27.0 2.6 28.0 3.9 36.0 1.2 37.0 3.7 38.0 5.7 38.5 1.4 39.0 11.0 40.0 1.0 45.0 6.9 48.0 1.0 49.0 5.9 50.0 27.9 51.0 21.8 52.0 5.2 53.0 2.2 56.0 3.7 57.0 1.1 60.0 1.1 61.0 1.5 62.0 2.5 65.0 1.9 66.0 7.2 67.0 3.4 75.0 4.6 76.0 24.2 77.0 21.3 78.0 14.2 79.0 1.0 84.0 2.7 85.0 6.7 86.0 2.3 87.0 2.9 93.0 3.0 94.0 8.1 112.0 33.2 113.0 8.0 114.0 11.0 115.0 2.5 122.0 3.3 140.0 63.2 141.0 4.8 142.0 21.1 143.0 1.5 157.0 100.0 158.0 7.2 159.0 33.5 160.0 2.3
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C6 H4 Cl N O2 0.040 g : 0.5 ml DMSO-d6 2-chloronicotinic acid 
Assign. Shift(ppm)
A 14. B 8.569 C 8.241 D 7.556 J(B,C)=2.0HZ J(B,D)=4.8HZ J(C,D)=7.7HZ
Hz ppm Int.771.00 8.609 652 769.04 8.587 774 766.31 8.557 747 764.26 8.534 802 743.36 8.301 738 741.41 8.279 688 735.74 8.216 1000 733.69 8.193 809 682.52 7.621 914 677.73 7.568 842 674.80 7.535 740 670.02 7.482 663
KBr disc
nujol mull
