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
-3.3538 0.5052 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6873 0.1291 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2508 0.0321 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 -0.3754 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7544 -0.4731 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 -0.1711 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9262 0.2286 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4721 0.3305 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0140 -0.2796 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5891 -0.6473 -1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 0.0330 0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 0.5637 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 0.7698 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2582 -0.1264 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 -0.6196 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -0.7906 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5185 0.4788 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8890 0.6537 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7342 -0.2415 0.8478 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