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
-3.5219 0.2012 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 -0.3756 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1117 -0.1952 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8552 0.6220 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4423 0.7494 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4972 0.0901 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 -0.7020 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0659 -0.8677 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 0.2647 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0522 1.0081 -1.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9402 -0.3713 -0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 0.8606 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 0.0147 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 -1.0286 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 1.1496 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5974 1.4109 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0305 -1.2290 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2745 -1.5089 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 -0.0928 -0.6859 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