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
    4.1649   -0.0775   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.1123    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    0.0360    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.2197   -1.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    0.2313    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    0.1454    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479    1.2473   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    2.9612   -0.0731 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    1.1083   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    2.6571   -1.2783 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   -0.1238   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -1.2421   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -1.0721    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.5905    1.1880 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -2.9260   -0.0468 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -0.2701   -1.2857 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -0.2983   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604   -0.0127    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.3337    1.7210 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