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
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
3.8054 -0.4083 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 -0.7026 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7402 -0.5339 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 -0.8197 -1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9541 -0.0687 0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 0.0878 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -0.9098 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6640 -2.5707 1.3505 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.6704 -0.6730 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 -2.0232 0.9436 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.1209 0.5650 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 1.5643 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8767 1.3128 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 2.7125 -0.4304 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.8450 3.2627 -0.8333 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.9888 0.8661 -0.1351 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.8676 -0.5419 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 -0.0424 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 -1.0770 -1.1565 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