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
   -3.7437   -0.1523    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    0.5302    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    0.5434   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    1.1871   -1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.1507    0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -0.1462    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.7890    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    2.1140    1.9014 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    0.7370    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    2.0596    1.1959 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.2218   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.1585   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -1.1081   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -2.4375   -1.3915 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -2.5079   -2.0995 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0248   -0.2526   -0.8107 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -0.7115    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911   -0.1912    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    1.0782   -0.5855 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