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+]
Resources
cid=

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
   -3.3126   -0.1918   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -0.0953   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -0.0330   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -0.0704    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -0.0092    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    0.0917    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.1285   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460    0.0692   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    0.1541    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    0.2453   -0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    0.1153    2.1416 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
   -3.2181   -0.2339    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -0.2307   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -0.0571   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -0.1492    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -0.0429    2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    0.2088   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    0.1007   -2.4311 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