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
    4.1681   -0.0313   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -0.6338    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.1956    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    0.7206   -0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -0.7552    0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -0.3349    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.6883    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    1.5095    2.3194 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    1.0936    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    2.5006    1.3194 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368    0.4847   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -0.5354   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.9204   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -2.3194   -1.8484 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -1.3701   -2.8773 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    1.0284   -1.2680 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    0.7568   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -0.2866    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -1.4001    1.1972 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