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
3.2272 0.5622 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 0.1320 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8817 0.0260 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5119 0.3641 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7883 0.2483 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7966 -0.2160 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4208 -0.5555 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1345 -0.4457 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1562 -0.3347 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0545 -0.7547 -0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4471 0.0223 -2.2203 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
3.1023 0.8635 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2173 0.6261 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 -0.1587 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2810 0.7397 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 0.5273 -2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1852 -0.9301 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1442 -0.7162 2.3199 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