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
    3.4836    0.3515   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -0.5312    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -0.2997    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -1.3125    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912   -1.1404    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    0.0005   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.9470   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    0.8324   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318    0.1278   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   -0.7923    0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    1.2483   -0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    0.1145   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    1.2615   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -1.4517    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -2.1981    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -1.9211    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    1.8524   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    1.6370   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455    1.2741   -0.6354 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