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

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
    3.8054   -0.4083    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -0.7026   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -0.5339   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.8197   -1.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -0.0687    0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    0.0878    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -0.9098    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -2.5707    1.3505 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -0.6730    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -2.0232    0.9436 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    0.5650    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    1.5643   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    1.3128   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    2.7125   -0.4304 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    3.2627   -0.8333 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888    0.8661   -0.1351 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -0.5419    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -0.0424    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -1.0770   -1.1565 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