3-Chloropropyne(624-65-7) 13C NMR
Product Name3-Chloropropyne
CAS624-65-7
Molecular FormulaC3H3Cl
Molecular Weight74.51
InChIInChI=1S/C3H3Cl/c1-2-3-4/h1H,3H2
InChIKey LJZPPWWHKPGCHS-UHFFFAOYSA-N
SmilesC#CCCl
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MassMS-NW-4389 3-chloropropyne C3H3Cl (Mass of molecular ion: 74)
Source Temperature: 220 °C Sample Temperature: 170 °C Reservoir, 75 eV
25.0 1.4 26.0 1.2 35.0 2.3 36.0 6.5 37.0 16.9 38.0 22.7 39.0 100.0 40.0 3.6 47.0 2.7 49.0 1.4 72.0 1.2 73.0 4.4 74.0 31.9 75.0 4.1 76.0 10.2 77.0 1.0
90 MHz in CDCl3
parameter in TMS
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1H NMR 89.56 MHz C3 H3 Cl 0.02 ml : 0.5 ml CDCl3 3-chloropropyne 
Assign. Shift(ppm)
A 4.120 B 2.525
Hz ppm Int.370.69 4.140 968 368.06 4.110 1000 363.94 4.064 36 229.88 2.567 270 227.25 2.538 498 224.69 2.509 257
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1H NMR 300 MHz C3 H3 Cl 2 vol% in TMS 3-chloropropyne Parameter ppm Hz
D(A) 2.238 D(B) 3.938 J(A,B) 2.6 WHIPPLE,E.B. ET AL. J.AM.CHEM.SOC. 81, 1321 (1959)
Hz ppm Int.1182.71 3.942 990 1180.12 3.934 1000 673.99 2.247 258 671.40 2.238 498 668.82 2.229 253
in CDCl3
CCl4 solution
liquid film
