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
-2.7185 0.4124 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9130 -0.4290 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4716 -0.2334 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3325 -1.1801 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 -1.0468 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 0.0335 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5734 0.9778 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 0.8376 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4084 2.4823 1.1761 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 1.3159 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 0.2610 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3443 -1.3050 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 -2.0392 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 -1.8067 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 0.1197 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 1.6000 0.9852 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