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
    3.1873    0.2381   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -0.4003    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -0.0929    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -0.2370   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -0.7065   -1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    0.1003    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.0833   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    0.2672   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    0.8152    1.9398 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    1.1521   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    0.5587   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -0.4293   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -1.5229    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -0.2631    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -0.4858   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -0.5511   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    0.4579    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    1.1827   -0.8822 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