Monomers

Pentabromophenyl acrylate

Identifiers

IUPAC name
(2,3,4,5,6-pentabromophenyl) prop-2-enoate
InchI
InChI=1S/C9H3Br5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1H2
InchI Key
BKKVYNMMVYEBGR-UHFFFAOYSA-N
SMILES
C=CC(=O)Oc1c(Br)c(Br)c(c(c1Br)Br)Br
Canonical SMILES
C=CC(=O)OC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
Isomeric SMILES
C=CC(=O)OC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H3Br5O2
Heavy Atom Count
16
Molecular Weight
542.641
Exact Molecular Weight
537.605
Valence Electrons
86
Radical Electrons
0
tPSA
26.3
MolLogP
5.5905
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.2041   -0.3080   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313    0.0407    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -0.0841   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -0.5053   -1.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094    0.2672    0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    0.2046    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    1.2689   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    2.9010   -0.7005 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    1.1870   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    2.6271   -1.7817 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    0.0313   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -1.0347   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -0.9336    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -2.4098    1.2772 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -2.6525    0.2109 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102   -0.1211   -1.3362 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1591   -0.2148    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -0.6653   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.4012    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 11 16  1  0
 13  6  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers