Monomers

2-Propenoic acid, 3-(4-chlorophenyl)-, methyl ester

Identifiers

IUPAC name
methyl 3-(4-chlorophenyl)prop-2-enoate
InchI
InChI=1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3
InchI Key
IIBXQGYKZKOORG-UHFFFAOYSA-N
SMILES
COC(=O)C=Cc1ccc(cc1)Cl
Canonical SMILES
COC(=O)C=CC1=CC=C(C=C1)Cl
Isomeric SMILES
COC(=O)C=CC1=CC=C(C=C1)Cl
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C10H9ClO2
Heavy Atom Count
13
Molecular Weight
196.633
Exact Molecular Weight
196.0291
Valence Electrons
68
Radical Electrons
0
tPSA
26.3
MolLogP
2.5262
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.4396    1.0921    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.0390    0.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    0.1148    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2945    0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -1.0608    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -1.3564    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -0.6607   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    0.6841   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    1.2949   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    0.5136   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197   -0.8463   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -1.4232   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828    1.1475   -0.5804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1511    0.9637    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694    1.1481   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    2.0252    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -2.0538    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -2.5148    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.3305   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    2.3627   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -1.4985   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -2.5183   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers