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
2.7784 0.2630 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8678 -0.5428 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 -0.2158 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0234 0.9612 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3933 1.2201 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 0.3238 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 -0.8430 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 -1.1248 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0720 -2.1115 -1.2189 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 1.2099 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 -0.0157 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 -1.4975 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 1.7171 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7706 2.1627 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 0.5593 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0960 -2.0661 -0.9880 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