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
   -3.1877   -0.3006    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405   -0.4597    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -0.2252    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    0.1716    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    0.3753    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.1973   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.1994   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -0.4140   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.4119   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    0.7711    0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    0.2308   -1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513   -0.4897    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.0001    2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.7715   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    0.3254    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    0.6923    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213   -0.3524   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -0.7279   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.7645   -2.2932 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