1878-67-7

3-溴苯乙酸(1878-67-7)核磁圖(¹³CNMR)

產(chǎn)品名稱:3-溴苯乙酸

CAS:1878-67-7

分子式:C8H7BrO2

分子量: 215.04

InChI:InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

InChIKey: KYNNBXCGXUOREX-UHFFFAOYSA-N

Smiles:C1(CC(O)=O)=CC=CC(Br)=C1

Mass

MS-KW-0094          
(3-bromophenyl)acetic acid
C8H7BrO2            (Mass of molecular ion:    214)

   Source Temperature: 150 °C
   Sample Temperature:  90 °C
   Direct, 75 eV

      18.0       1.6
      28.0       1.6
      37.0       1.1
      38.0       3.0
      39.0       9.1
      40.0       1.3
      43.0       1.8
      44.0       2.4
      45.0       5.3
      50.0       4.9
      51.0       5.7
      52.0       1.0
      53.0       1.2
      61.0       1.8
      62.0       5.7
      63.0      14.7
      64.0       4.6
      65.0       5.0
      74.0       1.5
      75.0       1.6
      77.0       5.0
      78.0       2.4
      79.0       2.3
      84.5       2.8
      85.0       1.2
      85.5       2.7
      86.0       1.6
      87.0       1.3
      88.0       1.2
      89.0      28.5
      90.0      44.6
      91.0      56.7
      92.0       4.3
     107.0       2.7
     117.0       1.0
     119.0       1.0
     143.0       1.1
     145.0       1.0
     169.0     100.0
     170.0      10.2
     171.0      97.5
     172.0      10.2
     214.0      96.1
     215.0       8.9
     216.0      94.1
     217.0       8.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₇ Br O₂	0.040 g : 0.5 ml CDCl₃
(3-bromophenyl)acetic acid

    Assign.     Shift(ppm)

      A            10.5
      B             7.44
      C             7.41
      D             7.20
      E             3.609

     Hz     ppm     Int.

   2973.63   7.441    422
   2968.60   7.429    183
   2966.46   7.423    160
   2965.85   7.422    154
   2963.56   7.416    119
   2962.49   7.413    220
   2960.66   7.409    166
   2959.59   7.406    195
   2957.61   7.401    140
   2954.56   7.393     37
   2953.03   7.390     34
   2884.83   7.219     81
   2883.45   7.215     91
   2879.94   7.207    808
   2878.88   7.204    726
   2877.35   7.200    285
   2875.82   7.196    262
   2873.54   7.191    352
   2873.08   7.189    362
   2866.06   7.172     61
   2865.30   7.170     60
   1442.57   3.610   1000

in CDCl3