Monomers
Sodium 4-vinylbenzoate
Identifiers
IUPAC name
sodium;4-ethenylbenzoate
InchI
InChI=1S/C9H8O2.Na/c1-2-7-3-5-8(6-4-7)9(10)11;/h2-6H,1H2,(H,10,11);/q;+1/p-1
InchI Key
ZPAICLPTNKAJHB-UHFFFAOYSA-M
SMILES
C=Cc1ccc(cc1)C(=O)[O-].[Na+]
Canonical SMILES
C=CC1=CC=C(C=C1)C(=O)[O-].[Na+]
Isomeric SMILES
C=CC1=CC=C(C=C1)C(=O)[O-].[Na+]
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H7NaO2
Heavy Atom Count
12
Molecular Weight
170.143
Exact Molecular Weight
170.0344
Valence Electrons
56
Radical Electrons
0
tPSA
40.13
MolLogP
-2.3029
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
-3.2268 -0.1340 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 -0.2555 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 -0.1146 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 0.1579 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0691 0.2829 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 0.1342 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 -0.1392 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1799 -0.2631 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2989 0.2629 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 0.1134 -1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9124 0.5368 1.1653 O 0 0 0 0 0 1 0 0 0 0 0 0
0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.8603 0.0797 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3040 -0.2370 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8472 -0.4719 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8722 0.2833 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5850 0.4986 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 -0.2551 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6708 -0.4795 -2.2743 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 13 1 0
1 14 1 0
2 15 1 0
4 16 1 0
5 17 1 0
7 18 1 0
8 19 1 0
M CHG 2 11 -1 12 1
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers