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
3.0098 0.6941 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 0.1429 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0035 0.0304 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1077 0.4791 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2748 0.3516 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8094 -0.2396 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9150 -0.6907 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4474 -0.5638 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 -0.3900 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 0.0012 0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6741 -0.9932 -1.7164 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
2.4684 1.0988 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 0.7516 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0629 -0.2464 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 0.9475 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9495 0.7069 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3209 -1.1564 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1507 -0.9240 -1.8930 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