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
    3.5384    0.1062    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -0.1429   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   -0.0837   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.3586   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -0.3198   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   -0.0088    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    0.2600    1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    0.2278    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    0.0429    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    0.3315    1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -0.2232   -0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    0.3674    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    0.0523    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -0.3953   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -0.6030   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -0.5416   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618    0.5102    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    0.4486    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290    0.3298   -0.5800 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