
 3-phenyl-1,4-benzodioxine-2-carbaldehyde

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.9492   -2.3531   -0.2358 C   0  0  0  0  0
   -0.0110   -2.5853    0.7694 C   0  0  0  0  0
    1.2865   -2.0867    0.6428 C   0  0  0  0  0
    1.6508   -1.3548   -0.4940 C   0  0  0  0  0
    0.7028   -1.1197   -1.4974 C   0  0  0  0  0
   -0.5940   -1.6198   -1.3674 C   0  0  0  0  0
    3.0180   -0.8428   -0.6349 C   0  0  0  0  0
    4.0371   -1.5082   -1.2137 C   0  0  0  0  0
    5.3127   -0.9631   -1.3120 O   0  0  0  0  0
    5.4810    0.2906   -0.7815 C   0  0  0  0  0
    6.7458    0.8688   -0.8517 C   0  0  0  0  0
    6.9500    2.1440   -0.3208 C   0  0  0  0  0
    5.8909    2.8341    0.2753 C   0  0  0  0  0
    4.6242    2.2509    0.3439 C   0  0  0  0  0
    4.4254    0.9784   -0.1854 C   0  0  0  0  0
    3.1703    0.4303   -0.0998 O   0  0  0  0  0
    3.8642   -2.8714   -1.7856 C   0  0  0  0  0
    4.7779   -3.4844   -2.3281 O   0  0  0  0  0
   -1.9607   -2.7392   -0.1343 H   0  0  0  0  0
   -0.2920   -3.1512    1.6543 H   0  0  0  0  0
    2.0068   -2.2677    1.4380 H   0  0  0  0  0
    0.9650   -0.5420   -2.3814 H   0  0  0  0  0
   -1.3290   -1.4336   -2.1467 H   0  0  0  0  0
    7.5674    0.3303   -1.3158 H   0  0  0  0  0
    7.9355    2.6006   -0.3718 H   0  0  0  0  0
    6.0539    3.8271    0.6871 H   0  0  0  0  0
    3.8000    2.7855    0.8073 H   0  0  0  0  0
    2.8618   -3.3185   -1.7012 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 28  1  0  0  0
M  END

>  <Chemical Name>
3-phenyl-1,4-benzodioxine-2-carbaldehyde

>  <PubChem CID>
677881

>  <Formula>
C15H10O3

>  <Molecular Weight>
238.242000

>  <IUPAC Name>
3-phenyl-1,4-benzodioxine-2-carbaldehyde

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=C(OC3=CC=CC=C3O2)C=O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=C(OC3=CC=CC=C3O2)C=O

>  <InChI Std. ID>
InChI=1S/C15H10O3/c16-10-14-15(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)17-14/h1-10H

>  <InChI Key>
BQFFKKHQXOJXBD-UHFFFAOYSA-N

