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
-3.5114 -0.2000 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 0.6558 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1913 0.2940 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6842 -0.9533 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 -1.2281 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5507 -0.2470 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 1.0190 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3078 1.2760 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9779 -0.5153 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 -1.6519 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 0.5094 -0.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5250 0.1176 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2687 -1.2231 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9211 1.6875 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3388 -1.7533 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0702 -2.2167 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7047 1.8155 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 2.2862 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7146 0.3277 -1.3765 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