Monomers
3-Bromostyrene
Identifiers
IUPAC name
1-bromo-3-ethenylbenzene
InchI
InChI=1S/C8H7Br/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2
InchI Key
KQJQPCJDKBKSLV-UHFFFAOYSA-N
SMILES
C=Cc1cccc(c1)Br
Canonical SMILES
C=CC1=CC(=CC=C1)Br
Isomeric SMILES
C=CC1=CC(=CC=C1)Br
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H7Br
Heavy Atom Count
9
Molecular Weight
183.048
Exact Molecular Weight
181.9731
Valence Electrons
46
Radical Electrons
0
tPSA
0.0
MolLogP
3.0921
H Bond Acceptors
0
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
16 16 0 0 0 0 0 0 0 0999 V2000
2.8081 -0.3925 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -0.9322 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 -0.3199 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 0.9048 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0427 1.5012 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1593 0.8455 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 -0.3899 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7790 -0.9389 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 -1.3124 -1.0758 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.8813 0.5620 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 -0.9053 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7073 -1.9196 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0764 1.4242 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 2.4575 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 1.3289 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 -1.9132 -1.0306 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
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
7 9 1 0
8 3 1 0
1 10 1 0
1 11 1 0
2 12 1 0
4 13 1 0
5 14 1 0
6 15 1 0
8 16 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers