598-77-6

1,1,2-三氯丙烷(598-77-6)红外图谱(IR1)

产品名称:1,1,2-三氯丙烷

CAS:598-77-6

分子式:C3H5Cl3

分子量: 147.43

InChI:InChI=1S/C3H5Cl3/c1-2(4)3(5)6/h2-3H,1H3

InChIKey: GRSQYISVQKPZCW-UHFFFAOYSA-N

Smiles:C(Cl)(Cl)C(Cl)C

Mass

MS-NW-0959          
1,1,2-trichloropropane
C3H5Cl3             (Mass of molecular ion:    146)

   Source Temperature: 270 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      26.0       2.2
      27.0      27.3
      35.0       1.4
      36.0       1.7
      37.0       3.0
      38.0       4.2
      39.0      17.3
      40.0       1.5
      41.0       5.0
      47.0       1.5
      48.0       1.5
      49.0       7.4
      51.0       2.2
      61.0       3.0
      62.0      32.6
      63.0     100.0
      64.0      12.0
      65.0      31.1
      73.0       1.6
      75.0      14.5
      76.0       1.7
      77.0       4.6
      83.0       6.6
      85.0       4.2
      95.0       1.9
      97.0       3.1
      99.0       1.3
     110.0       1.1
     111.0       3.1
     113.0       1.7

90 MHz in CDCl3

parameter in CCl4

¹H NMR	89.56 MHz
C₃ H₅ Cl₃	0.04 ml : 0.5 ml CDCl₃
1,1,2-trichloropropane

    Assign.     Shift(ppm)

      A             5.854
      B             4.344
      C             1.689
     
     J(A,B)=3.6HZ
     J(B,C)=6.5HZ

     Hz     ppm     Int.

    526.13   5.875    386
    522.56   5.835    401
    401.00   4.478     37
    397.44   4.438     36
    394.38   4.404    105
    390.81   4.364    102
    387.88   4.331    113
    384.31   4.292    105
    381.44   4.260     44
    377.81   4.219     42
    154.50   1.726   1000
    152.19   1.700     24
    147.94   1.652    945
    145.69   1.627     24

¹H NMR	300 MHz
C₃ H₅ Cl₃	10 vol% in CCl₄
1,1,2-trichloropropane

    Parameter     ppm  Hz

      D(A)         5.83
      D(B)         4.32
      D(C)         1.69
       J(A,B)          3.8
       J(A,C)          0.0
       J(B,C)          6.6
     
     WHITE,H.F. ANAL.CHEM. 36, 1291 (1964)

     Hz     ppm     Int.

   1750.91   5.836    330
   1747.14   5.824    335
   1307.83   4.359     42
   1304.03   4.347     43
   1301.24   4.337    125
   1297.43   4.325    125
   1294.64   4.315    129
   1290.83   4.303    125
   1288.08   4.294     46
   1284.27   4.281     43
    510.31   1.701   1000
    503.71   1.679    984

in CDCl3