Monomers

Fumaric acid, bis(2-chloroethyl) ester

Identifiers

IUPAC name
bis(2-chloroethyl) (E)-but-2-enedioate
InchI
InChI=1S/C8H10Cl2O4/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h1-2H,3-6H2/b2-1+
InchI Key
NUZFFMJRNXNVCA-OWOJBTEDSA-N
SMILES
ClCCOC(=O)/C=C/C(=O)OCCCl
Canonical SMILES
C(CCl)OC(=O)C=CC(=O)OCCCl
Isomeric SMILES
C(CCl)OC(=O)/C=C/C(=O)OCCCl
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C8H10Cl2O4
Heavy Atom Count
14
Molecular Weight
241.07
Exact Molecular Weight
239.9956
Valence Electrons
80
Radical Electrons
0
tPSA
52.6
MolLogP
1.1066
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.4611   -0.0404    0.2282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    0.0860   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    0.6508    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.8126    0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.2178    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -1.3654    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.0199    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -0.9950   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -0.8085   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -1.7451   -0.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    0.4477   -0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.6881   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396   -0.0425    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3971    0.4449   -0.2779 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    0.8352   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -0.9142   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002    1.6697    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141    0.0511    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    1.0150    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -1.9931   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523    0.4352   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    1.7850   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038   -1.1345    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290    0.3152    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers