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
    4.1738   -0.2260   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.4538   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.0301   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -1.1008   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.7291    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    0.3916    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795    0.7925   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    1.8193   -2.0466 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256    0.4566   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    1.0629   -2.0292 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -0.2829    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -0.6908    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.3521    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -0.9140    2.8053 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541   -1.7194    2.8693 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124   -0.7195    0.4311 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.1615   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    0.1046   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    1.3867    0.2929 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