5-(氯甲基)-3-(3,4-二甲氧苯基)-1,2,4-恶二唑结构式

5-(氯甲基)-3-(3,4-二甲氧苯基)-1,2,4-恶二唑
中文名称:5-(氯甲基)-3-(3,4-二甲氧苯基)-1,2,4-恶二唑
英文名称:5-(Chloromethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CAS No.:91066-47-6
分子式:C11H11N2O3Cl 分子量:254.66964
5-(氯甲基)-3-(3,4-二甲氧苯基)-1,2,4-恶二唑 数据
Mol:

    9.3384    6.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9788    2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3384    1.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
M  END                                
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5-(氯甲基)-3-(3,4-二甲氧苯基)-1,2,4-恶二唑 Smile 编码:
ClCC1ON=C(C2C=CC(OC)=C(OC)C=2)N=1
5-(氯甲基)-3-(3,4-二甲氧苯基)-1,2,4-恶二唑 InChi 编码:
InChI=1S/C11H11ClN2O3/c1-15-8-4-3-7(5-9(8)16-2)11-13-10(6-12)17-14-11/h3-5H,6H2,1-2H3
5-(氯甲基)-3-(3,4-二甲氧苯基)-1,2,4-恶二唑 InChiKey 编码:
PROALHWGUKNCJY-UHFFFAOYSA-N