Monomers

2-Bromo-2-butenoic acid ethyl ester

Identifiers

IUPAC name
ethyl (Z)-2-bromobut-2-enoate
InchI
InChI=1S/C6H9BrO2/c1-3-5(7)6(8)9-4-2/h3H,4H2,1-2H3/b5-3-
InchI Key
YHGVZVYRHWZVKI-HYXAFXHYSA-N
SMILES
CCOC(=O)/C(=C/C)/Br
Canonical SMILES
CCOC(=O)C(=CC)Br
Isomeric SMILES
CCOC(=O)/C(=C/C)/Br
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C6H9BrO2
Heavy Atom Count
9
Molecular Weight
193.04
Exact Molecular Weight
191.9786
Valence Electrons
52
Radical Electrons
0
tPSA
26.3
MolLogP
1.8482
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.6459    0.1222    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -0.0577   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.6602   -0.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -0.1533   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    0.9371    0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -0.9003   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -0.5049   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    0.7852    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -2.5426   -1.6274 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    0.2843    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -0.7277    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    1.0209    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    0.9371   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -0.7233   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -1.0632   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    0.6900    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    0.9669    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    1.5895   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers