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
   -3.2748   -1.2107   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644   -0.1721    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    0.0013    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -0.9221   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -0.6967   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.4372    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    1.3489    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    1.1671    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    0.6819    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    1.7259    0.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.2190   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -2.0100   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525   -1.2990   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.6143    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -1.8194   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -1.4520   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    2.2833    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    1.9263    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865   -0.3851    0.1567 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