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
   -4.1577   -0.0594   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -0.2451    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -0.0905    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    0.2159   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.2761    1.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -0.1213    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -1.1670    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -2.9144   -0.0355 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -1.0138   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -2.4936   -0.9922 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.2258   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    1.2562    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    1.1141    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    2.6156    1.3930 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    2.9783    0.3968 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0354    0.4426   -0.8011 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    0.2048   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969   -0.1655   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   -0.5068    1.5519 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