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
    3.8541   -0.2543   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -0.0864    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -0.0052    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.1555    1.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -0.1014   -0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -0.0282   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369    1.2263   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    2.7836   -0.5360 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    1.3096   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    2.9643   -0.4393 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    0.1547   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -1.0778    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -1.1633   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -2.8367    0.1416 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592   -2.6634    0.2361 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726    0.2722   -0.0581 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9297   -0.3094   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -0.3329   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -0.0071    1.7266 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