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
3.3682 1.0673 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 -0.0421 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2353 -0.0356 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5093 1.1140 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 1.0506 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5706 -0.1432 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8392 -1.3058 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5365 -1.2517 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 -0.1882 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6664 0.8963 -0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7441 -1.3508 -0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 2.0681 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4713 1.0372 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1885 -0.9964 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 2.0647 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 1.9840 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 -2.2797 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 -2.2000 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5313 -1.4887 -0.8362 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