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
-3.5028 0.3331 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 -0.6258 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 -0.3580 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3347 -1.4475 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0195 -1.2373 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 0.0113 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 1.0637 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6644 0.9061 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 0.1769 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 -0.8489 -0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6808 1.3914 -0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2178 1.3555 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5564 0.0986 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9583 -1.6561 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 -2.4347 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6609 -2.1232 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 2.0656 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3258 1.7602 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5979 1.5692 0.2030 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