Monomers
4-Vinylbenzoic acid
Identifiers
IUPAC name
4-ethenylbenzoic acid
InchI
InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)
InchI Key
IRQWEODKXLDORP-UHFFFAOYSA-N
SMILES
C=Cc1ccc(cc1)C(=O)O
Canonical SMILES
C=CC1=CC=C(C=C1)C(=O)O
Isomeric SMILES
C=CC1=CC=C(C=C1)C(=O)O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H8O2
Heavy Atom Count
11
Molecular Weight
148.161
Exact Molecular Weight
148.0524
Valence Electrons
56
Radical Electrons
0
tPSA
37.3
MolLogP
2.0278
H Bond Acceptors
1
H Bond Donors
1
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
-3.5024 -0.2905 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4735 -0.7438 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1322 -0.4180 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 -0.9356 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2172 -0.6410 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4996 0.1327 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4531 0.6345 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 0.3652 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8724 0.4114 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0959 1.1309 -1.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -0.0636 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4583 0.3299 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5051 -0.5673 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6535 -1.3696 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3061 -1.5463 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0296 -1.0575 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6289 1.2607 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 0.7911 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 -0.0795 -0.3510 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
6 9 1 0
9 10 2 0
9 11 1 0
8 3 1 0
1 12 1 0
1 13 1 0
2 14 1 0
4 15 1 0
5 16 1 0
7 17 1 0
8 18 1 0
11 19 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers