14173-40-1

4-氯-DL-苯丙氨酸甲酯盐酸盐(14173-40-1)红外图谱(IR1)

产品名称:4-氯-DL-苯丙氨酸甲酯盐酸盐

CAS:14173-40-1

分子式:C10H13Cl2NO2

分子量: 250.12

InChI:InChI=1S/C10H12ClNO2.ClH/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H

InChIKey: GCBCWTWQAFLKJG-UHFFFAOYSA-N

Smiles:C1(=CC=C(Cl)C=C1)CC(N)C(=O)OC.Cl

Mass

MS-IW-0008          
4-chloro-DL-phenylalanine methyl ester hydrochloride
C10H12ClNO2 HCl     (Mass of molecular ion:    213)

   Source Temperature: 170 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      15.0       1.4
      18.0       3.0
      28.0       5.0
      33.0       8.8
      36.0      11.5
      38.0       3.8
      39.0       1.0
      42.0       1.5
      58.5       2.9
      59.0       1.4
      59.5       3.2
      60.0       2.2
      63.0       1.4
      65.0       1.1
      77.0       2.0
      88.0     100.0
      89.0       6.6
      90.0       1.6
      91.0       4.8
     101.0       1.0
     117.0       1.3
     118.0       4.5
     119.0       7.0
     125.0       4.8
     126.0       1.4
     127.0       1.7
     154.0      22.0
     155.0       2.3
     156.0       7.2
     213.0       3.2
     215.0       1.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₁₂ Cl N O₂	0.039 g : 0.5 ml DMSO-d₆
4-chloro-DL-phenylalanine methyl ester hydrochloride

    Assign.     Shift(ppm)

      A             8.92
      B             7.394
      C             7.317
      D             4.247
      E             3.674
      F     *1      3.255
      G     *1      3.167
     
     J(F,D)=5.5HZ
     J(F,G)=-14.0HZ
     J(G,D)=7.5HZ

     Hz     ppm     Int.

   3564.61   8.920    119
   2960.51   7.408    205
   2958.53   7.403     73
   2953.95   7.392     95
   2951.97   7.387    347
   2949.52   7.381     52
   2929.99   7.332     49
   2927.55   7.326    288
   2925.57   7.321     86
   2920.99   7.309     69
   2919.01   7.304    174
   1704.25   4.265     52
   1698.61   4.251     69
   1696.93   4.247     78
   1691.28   4.232     56
   1468.81   3.676   1000
   1312.71   3.285     32
   1307.22   3.271     33
   1298.68   3.250     63
   1293.18   3.236     59
   1274.41   3.189     64
   1266.94   3.171     63
   1260.38   3.154     36
   1253.05   3.136     33

in DMSO-d6