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
   -3.4538    0.5528   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -0.0197    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -0.0527    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -0.6949    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -0.7385    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -0.1530    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    0.4832   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    0.5279   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.2149    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -0.8153    1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    0.3456   -0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.0497   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217    0.5333   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320   -0.5213    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -1.1592    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -1.2405    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    0.9560   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    1.0429   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    0.1189   -0.7141 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