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
    3.8222   -0.1835   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.3941    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -0.2799    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -0.4780    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.0412   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    0.1379   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   -1.0044   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -2.6229   -0.9527 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -0.9522   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -2.5445   -0.8799 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.2325   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957    1.3525    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    1.3415   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    2.9071    0.3402 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    2.9807    0.4120 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592    0.3036   -0.1862 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    0.0717   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -0.2670   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.6423    1.6879 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