Monomers

4-Vinylbenzoic acid

Identifiers

IUPAC name
4-ethenylbenzoic acid
InchI
InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)
InchI Key
IRQWEODKXLDORP-UHFFFAOYSA-N
SMILES
C=Cc1ccc(cc1)C(=O)O
Canonical SMILES
C=CC1=CC=C(C=C1)C(=O)O
Isomeric SMILES
C=CC1=CC=C(C=C1)C(=O)O
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H8O2
Heavy Atom Count
11
Molecular Weight
148.161
Exact Molecular Weight
148.0524
Valence Electrons
56
Radical Electrons
0
tPSA
37.3
MolLogP
2.0278
H Bond Acceptors
1
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5186    0.1542   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    0.7408    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    0.3989   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    1.0721    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    0.7984    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -0.1954   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -0.8865   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -0.5789   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -0.4956   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.1495    0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -1.4915   -0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    0.4394   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -0.6384   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    1.5329    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    1.8633    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.3409    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -1.6696   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -1.1476   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182   -1.3871   -1.3211 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 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
 11 19  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers