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
    4.1511    0.5591    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    0.6621   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.3174   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -0.0752    1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    0.4066   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    0.0822   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    1.0140   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    2.8233    0.2006 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.6684    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    1.9459    1.0326 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -0.6264    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -1.5786   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -1.2064   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -2.5126   -1.4649 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -3.3724   -0.6486 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825   -1.1415    0.6129 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.2234    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.8148    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    0.9957   -1.4671 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