
 2-Bromobenzyl Fumarate

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.3993    0.4115   -0.9583 C   0  0  0  0  0
   -1.8371    0.8622    0.2825 C   0  0  0  0  0
   -0.9181    1.0583    1.3126 C   0  0  0  0  0
    0.4435    0.8071    1.1032 C   0  0  0  0  0
    0.9036    0.3699   -0.1488 C   0  0  0  0  0
   -0.0420    0.1666   -1.1713 C   0  0  0  0  0
    2.3527    0.0729   -0.4448 C   0  0  0  0  0
    2.6821   -1.2611   -0.0347 O   0  0  0  0  0
    2.6030   -2.2030   -1.0032 C   0  0  0  0  0
    2.2756   -2.0359   -2.1664 O   0  0  0  0  0
    2.9968   -3.4974   -0.4219 C   0  0  0  0  0
    2.9181   -4.6006   -1.1782 C   0  0  0  0  0
    3.3083   -5.9284   -0.7000 C   0  0  0  0  0
    3.1976   -6.9532   -1.3470 O   0  0  0  0  0
    3.8279   -5.9286    0.5360 O   0  0  0  0  0
    1.6093    1.0790    2.5784 Br  0  0  0  0  0
   -2.1125    0.2465   -1.7623 H   0  0  0  0  0
   -2.8935    1.0550    0.4504 H   0  0  0  0  0
   -1.2747    1.4045    2.2797 H   0  0  0  0  0
    0.2784   -0.1938   -2.1488 H   0  0  0  0  0
    3.0133    0.7610    0.0926 H   0  0  0  0  0
    2.5809    0.2435   -1.5052 H   0  0  0  0  0
    3.3463   -3.5046    0.6031 H   0  0  0  0  0
    2.5565   -4.5733   -2.2012 H   0  0  0  0  0
    4.0466   -6.8709    0.6965 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  2  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 25  1  0  0  0
M  END

>  <Chemical Name>
2-Bromobenzyl Fumarate

>  <PubChem CID>
54585533

>  <Formula>
C11H9BrO4

>  <Molecular Weight>
285.093000

>  <IUPAC Name>
(E)-4-[(2-bromophenyl)methoxy]-4-oxobut-2-enoic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C(=C1)COC(=O)C=CC(=O)O)Br

>  <Isomeric SMILES>
C1=CC=C(C(=C1)COC(=O)/C=C/C(=O)O)Br

>  <InChI Std. ID>
InChI=1S/C11H9BrO4/c12-9-4-2-1-3-8(9)7-16-11(15)6-5-10(13)14/h1-6H,7H2,(H,13,14)/b6-5+

>  <InChI Key>
BHCCBUXZFJTJTK-AATRIKPKSA-N

