
 3,5-dibromo-4-methoxy-phenylacetic acid

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.2237    0.2046    2.0620 C   0  0  0  0  0
    3.1247    0.6462    0.7065 O   0  0  0  0  0
    3.5845    1.9322    0.5742 C   0  0  0  0  0
    2.6865    3.0049    0.6374 C   0  0  0  0  0
    3.1334    4.3159    0.4391 C   0  0  0  0  0
    4.4840    4.5758    0.1631 C   0  0  0  0  0
    5.3759    3.4975    0.0795 C   0  0  0  0  0
    4.9276    2.1846    0.2718 C   0  0  0  0  0
    6.1914    0.7824    0.0626 Br  0  0  0  0  0
    4.9554    5.9883   -0.0996 C   0  0  0  0  0
    4.7798    6.9272    1.0674 C   0  0  0  0  0
    4.7131    6.6436    2.2526 O   0  0  0  0  0
    4.7382    8.2183    0.6773 O   0  0  0  0  0
    0.8344    2.7393    0.9655 Br  0  0  0  0  0
    4.2235   -0.1936    2.2581 H   0  0  0  0  0
    2.5040   -0.6079    2.2009 H   0  0  0  0  0
    2.9887    0.9936    2.7854 H   0  0  0  0  0
    2.4233    5.1395    0.4906 H   0  0  0  0  0
    6.4237    3.6778   -0.1540 H   0  0  0  0  0
    4.3940    6.3754   -0.9584 H   0  0  0  0  0
    6.0184    5.9966   -0.3671 H   0  0  0  0  0
    4.6351    8.7187    1.5147 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  2  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 22  1  0  0  0
M  END

>  <Chemical Name>
3,5-dibromo-4-methoxy-phenylacetic acid

>  <PubChem CID>
10734734

>  <Formula>
C9H8Br2O3

>  <Molecular Weight>
323.968000

>  <IUPAC Name>
2-(3,5-dibromo-4-methoxyphenyl)acetic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C(C=C1Br)CC(=O)O)Br

>  <Isomeric SMILES>
COC1=C(C=C(C=C1Br)CC(=O)O)Br

>  <InChI Std. ID>
InChI=1S/C9H8Br2O3/c1-14-9-6(10)2-5(3-7(9)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)

>  <InChI Key>
PXJNCNLURDNKJO-UHFFFAOYSA-N

