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
-3.3039 0.3414 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 -0.5702 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 -0.3267 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4121 0.9340 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 1.1537 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 0.1155 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3207 -1.1581 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -1.3701 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2979 0.3376 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1453 -0.5729 -0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7378 1.6360 0.2024 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
-3.0314 1.3762 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3598 0.1258 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 -1.6112 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0659 1.7798 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3707 2.1677 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0372 -1.9760 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 -2.3825 -0.2630 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