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
   -3.5525    0.2887    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    0.3405    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.1532    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    0.2261    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    0.0611    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.1832   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -0.2523   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.0906   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -0.3639   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -0.5863   -1.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -0.2857    0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    0.1064   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    0.4410    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632    0.5295    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480    0.4200    2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    0.1158    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -0.4455   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.1535   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847   -0.3214    0.2966 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