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
    4.6134   -0.0607    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -0.1115    0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.8019   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    1.6485   -1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    0.7849   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -0.0901    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -0.1647    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -1.1366    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -1.2675    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459   -0.4125    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    0.5679   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.6812   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994   -0.5861    0.1697 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0693   -0.7042   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -0.4570    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    0.9611    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    1.5132   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -0.8136    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -1.8227    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -2.0366    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    1.2383   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    1.4670   -1.2497 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