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
    2.6414   -2.4203    1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -1.4451    2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -0.5656    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    0.3998    2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -0.7760    0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    0.0428   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917   -0.2219   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -1.7864    0.6690 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.5901   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114    0.1816   -0.7197 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    1.7167   -1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221    2.0163   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    1.1805   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697    1.5883   -1.2352 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055    3.5817   -2.6391 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    2.8724   -2.3760 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -2.5638    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085   -3.0850    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517   -1.3061    3.0655 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