94-81-5

2-甲基-4-氯苯氧基丁酸(94-81-5)紅外圖譜(IR2)

產(chǎn)品名稱:2-甲基-4-氯苯氧基丁酸

CAS:94-81-5

分子式:C11H13ClO3

分子量: 228.67

InChI:InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)

InChIKey: LLWADFLAOKUBDR-UHFFFAOYSA-N

Smiles:C(O)(=O)CCCOC1=CC=C(Cl)C=C1C

Mass

MS-NW-9973          
4-(4-chloro-2-methylphenoxy)butyric acid
C11H13ClO3          (Mass of molecular ion:    228)

   Source Temperature: 170 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      17.0       1.2
      18.0       6.8
      27.0       3.7
      28.0       1.5
      31.0       1.1
      39.0       3.9
      41.0       8.1
      42.0       1.3
      43.0      21.4
      44.0       1.1
      45.0      13.4
      50.0       1.2
      51.0       5.0
      52.0       1.3
      63.0       2.7
      69.0       3.1
      73.0       1.1
      75.0       1.2
      77.0      13.9
      78.0       2.7
      79.0       3.4
      85.0       1.3
      87.0      24.4
      88.0       1.1
      89.0       5.0
      90.0       1.2
      99.0       1.4
     107.0      40.4
     108.0       5.5
     113.0       1.3
     125.0       2.9
     127.0       1.2
     141.0       3.4
     142.0     100.0
     143.0       8.9
     144.0      32.7
     145.0       2.6
     155.0       1.0
     162.0       3.5
     164.0       2.2
     228.0      14.2
     229.0       1.7
     230.0       4.7

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₁ H₁₃ Cl O₃	0.039 g : 0.5 ml CDCl₃
4-(4-chloro-2-methylphenoxy)butyric acid

    Assign.     Shift(ppm)

      A            11.4
      B             7.09
      C             7.08
      D             6.70
      E             3.976
      F             2.586
      G             2.169
      J             2.13
     
     CONFIRMED BY LAOCN PROGRAM

     Hz     ppm     Int.

   1025.31  11.449     44
    639.76   7.144     47
    637.19   7.115    155
    635.91   7.101    181
    635.23   7.093    176
    633.69   7.076    179
    633.09   7.069    181
    630.96   7.046    172
    628.31   7.016     82
    603.10   6.735    189
    598.66   6.685     54
    593.70   6.630    115
    362.13   4.044    168
    360.08   4.021     51
    356.24   3.978    340
    353.08   3.943     49
    352.73   3.939     52
    350.43   3.913    181
    240.28   2.683     81
    239.17   2.671     85
    237.04   2.647     46
    232.17   2.593    241
    229.86   2.567     60
    229.26   2.560     59
    228.32   2.550     60
    225.76   2.521    174
    203.71   2.275     67
    202.69   2.264     71
    201.57   2.251     59
    196.88   2.199    256
    194.31   2.170   1000
    191.15   2.135    210
    186.88   2.087     53
    185.00   2.066     91

in CDCl3