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
-3.2149 0.6905 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4032 -0.3071 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9546 -0.2190 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 0.9924 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0820 1.0677 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8344 -0.0724 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -1.3147 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 -1.3330 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2753 0.0347 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 1.1672 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0221 -1.1039 0.2720 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
-4.2763 0.5433 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 1.6990 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8550 -1.3176 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 1.9152 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5297 2.0550 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 -2.2004 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 -2.2970 -0.0684 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