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
   -2.4513   -0.4916    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.0156    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    0.0011    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -0.4981    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.4541    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    0.0659   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    0.5551   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925    0.5399   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    0.1053   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -0.3497   -1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    0.6263   -2.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -0.9037    3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -0.4898    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    0.3964    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.9285    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -0.8507    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    0.9672   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    0.9380   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    0.7869   -3.4419 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