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
   -3.4369   -0.5091    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    0.0433   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    0.0531   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -0.5376    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.5234    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    0.0713    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    0.6599   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    0.6647   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    0.0866    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.4582    1.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    0.6824   -0.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204   -0.4856    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -1.0005    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.5360   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -1.0482    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   -1.0051    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    1.1312   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    1.1355   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    0.5037   -0.9392 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