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
3.4640 0.5505 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7136 -0.1946 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 -0.1592 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 -0.9789 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 -0.9686 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 -0.1553 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8785 0.6576 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 0.6518 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 -0.1519 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6719 -0.8966 -0.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7831 0.6650 0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0543 1.2473 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5469 0.4855 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2011 -0.8749 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 -1.6169 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3961 -1.6094 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4484 1.3062 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0554 1.2955 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7777 0.7471 0.4828 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