Pyrrole-2-carboxaldehyde(1003-29-8) MS
Product NamePyrrole-2-carboxaldehyde
CAS1003-29-8
Molecular FormulaC5H5NO
Molecular Weight95.1
InChIInChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
InChIKey ZSKGQVFRTSEPJT-UHFFFAOYSA-N
SmilesN1C=CC=C1C=O
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MassMS-IW-8125 2-pyrrolecarbaldehyde C5H5NO (Mass of molecular ion: 95)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
28.0 7.4 29.0 2.5 33.5 1.6 37.0 4.9 38.0 8.8 39.0 27.0 40.0 8.1 41.0 6.7 44.0 1.9 50.0 1.4 51.0 1.3 52.0 1.4 64.0 1.6 65.0 1.8 66.0 53.5 67.0 4.2 73.0 1.5 94.0 67.5 95.0 100.0 96.0 7.0
parameter in acetone
90 MHz in CDCl3
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1H NMR 300 MHz C5 H5 N O 0.40 g : 0.75 ml acetone 2-pyrrolecarbaldehyde 
Parameter ppm Hz
D(A) 7.028 D(B) 6.308 D(C) 7.235 D(D) 9.570 D(E) 11.409 J(A,B) 3.84 J(A,C) 1.48 J(A,D) 0.0 J(A,E) 2.53 J(B,C) 2.37 J(B,D) 0.0 J(B,E) 2.49 J(C,D) 1.13 J(C,E) 2.95 J(D,E) -0.31 SHIMOKAWA,S. ET AL. MOL.PHYS. 19, 695 (1970)
Hz ppm Int.3426.71 11.422 231 3424.04 11.413 585 3421.42 11.405 594 3418.75 11.396 234 2871.56 9.572 1000 2870.51 9.568 964 2174.46 7.248 161 2173.08 7.244 260 2171.93 7.240 356 2170.60 7.235 405 2169.22 7.231 368 2167.93 7.226 270 2166.59 7.222 167 2112.35 7.041 284 2110.87 7.036 306 2109.87 7.033 331 2108.44 7.028 542 2107.01 7.023 330 2106.01 7.020 325 2104.53 7.015 281 1896.74 6.322 279 1894.31 6.314 535 1892.88 6.310 334 1891.93 6.306 336 1890.50 6.302 525 1888.07 6.294 265
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1H NMR 89.56 MHz C5 H5 N O 0.05 ml : 0.5 ml CDCl3 2-pyrrolecarbaldehyde Assign. Shift(ppm)
A 10.8 B 9.504 C 7.185 D 7.012 E 6.342 J(D,E)=3.9HZ J(C,D)=1.4HZ J(A,D)=2.4HZ J(C,E)=2.3HZ J(A,E)=2.3HZ
Hz ppm Int.851.67 9.510 981 850.82 9.501 1000 647.71 7.233 174 646.42 7.218 293 645.23 7.205 377 643.86 7.190 433 643.52 7.186 437 642.24 7.172 402 641.04 7.158 322 639.76 7.144 207 631.98 7.057 302 630.62 7.042 323 629.59 7.030 371 628.14 7.014 572 626.77 6.999 373 625.74 6.987 393 624.29 6.971 302 572.25 6.390 283 569.95 6.364 517 568.41 6.347 359 567.55 6.338 372 566.10 6.321 463 563.71 6.295 245
in CDCl3
KBr disc
nujol mull
