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
   -3.3316    0.9569   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -0.0023    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -0.1177    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    0.7961   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    0.6683   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -0.3477   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344   -1.2667    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -1.1527    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4698   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -1.3939    0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    0.4769   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    1.7408   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    0.9947    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -0.7483    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    1.6474   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    1.3928   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -2.0890    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -1.8602    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    0.7743   -0.6946 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