2,5-Difluoroaniline(367-30-6) IR1
Product Name2,5-Difluoroaniline
CAS367-30-6
Molecular FormulaC6H5F2N
Molecular Weight129.11
InChIInChI=1S/C6H5F2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
InChIKey YNOOQIUSYGWMSS-UHFFFAOYSA-N
SmilesC1(N)=CC(F)=CC=C1F
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MassMS-NW-7068 2,5-difluoroaniline C6H5F2N (Mass of molecular ion: 129)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
28.0 4.4 31.0 4.7 37.0 1.8 38.0 2.0 39.0 1.4 41.0 1.5 50.0 2.1 51.0 5.1 52.0 4.7 56.0 2.6 57.0 6.1 58.0 1.1 61.0 1.9 62.0 3.6 63.0 4.4 64.0 1.1 64.5 5.6 65.0 1.8 70.0 1.7 72.0 1.5 75.0 4.1 76.0 2.2 78.0 1.3 80.0 1.0 81.0 5.6 82.0 24.0 83.0 4.4 89.0 4.2 90.0 1.1 98.0 1.3 99.0 1.3 100.0 1.3 101.0 23.9 102.0 19.1 103.0 1.8 108.0 3.4 109.0 10.5 110.0 1.3 112.0 1.1 128.0 3.5 129.0 100.0 130.0 7.2
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C6 H5 F2 N 0.04 ml : 0.5 ml CDCl3 2,5-difluoroaniline 
Assign. Shift(ppm)
A 6.885 B 6.46 C 6.35 D 3.7 J(A,B)=0.4HZ J(A,C)=8.8HZ 3J(A,F-19)=10.6HZ 4J(A,F-19)=5.1HZ J(B,C)=3.0HZ 3J(B,F-19)=9.6HZ 4J(B,F-19)=7.1HZ 3J(C,F-19)=8.1HZ 4J(C,F-19)=3.6HZ B AND C WERE CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.629.69 7.031 269 629.25 7.027 261 627.94 7.012 41 627.31 7.005 43 626.94 7.001 42 626.50 6.996 42 626.19 6.992 44 624.63 6.975 284 624.19 6.970 268 623.25 6.960 63 622.81 6.955 59 620.81 6.932 383 620.44 6.928 385 619.13 6.914 289 618.63 6.908 284 617.25 6.893 88 615.88 6.877 388 615.44 6.872 382 614.13 6.858 288 613.50 6.851 269 611.75 6.831 73 610.44 6.816 368 609.94 6.811 365 607.81 6.787 56 607.44 6.783 58 606.94 6.777 60 605.50 6.761 335 604.88 6.754 346 602.94 6.733 41 589.06 6.578 236 588.63 6.573 260 586.00 6.544 405 585.63 6.539 367 584.13 6.523 69 582.00 6.499 214 581.50 6.493 279 579.06 6.466 1000 576.44 6.437 556 576.06 6.433 640 575.38 6.425 515 572.44 6.392 371 571.88 6.386 346 571.00 6.376 490 570.25 6.368 402 569.50 6.359 543 568.88 6.352 442 567.94 6.342 365 567.25 6.334 711 566.69 6.328 383 565.63 6.316 117 564.25 6.301 223 563.69 6.294 231 562.19 6.278 292 561.13 6.266 72 560.81 6.262 70 559.19 6.244 240 558.63 6.238 291 557.06 6.220 53 556.56 6.215 55 555.63 6.204 176 553.56 6.181 37 331.94 3.707 302
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1H NMR 399.65 MHz C6 H5 F2 N 0.05 ml : 0.5 ml CDCl3 2,5-difluoroaniline Assign. Shift(ppm)
A 6.878 B 6.444 C 6.333 E 3.82
Hz ppm Int.2761.35 6.910 604 2756.35 6.897 625 2752.44 6.888 701 2750.85 6.884 644 2747.44 6.875 711 2745.73 6.871 646 2741.82 6.861 665 2736.82 6.849 660 2585.69 6.470 621 2582.64 6.463 707 2578.49 6.452 652 2575.68 6.445 1000 2572.88 6.438 718 2568.73 6.428 625 2565.67 6.420 693 2543.09 6.364 451 2540.04 6.356 596 2536.62 6.348 423 2535.03 6.344 530 2534.18 6.341 505 2531.49 6.335 817 2528.44 6.327 484 2527.71 6.325 429 2526.12 6.321 432 2522.95 6.313 544 2519.53 6.305 361 1527.59 3.823 419
in CDCl3
liquid film
