Monomers

Phosphonic acid, (1-bromoethenyl)-, diethyl ester

Identifiers

IUPAC name
1-bromo-1-diethoxyphosphorylethene
InchI
InChI=1S/C6H12BrO3P/c1-4-9-11(8,6(3)7)10-5-2/h3-5H2,1-2H3
InchI Key
SQMBBBWHQORDNI-UHFFFAOYSA-N
SMILES
CCOP(=O)(C(=C)Br)OCC
Canonical SMILES
CCOP(=O)(C(=C)Br)OCC
Isomeric SMILES
CCOP(=O)(C(=C)Br)OCC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C6H12BrO3P
Heavy Atom Count
11
Molecular Weight
243.037
Exact Molecular Weight
241.9707
Valence Electrons
66
Radical Electrons
0
tPSA
35.53
MolLogP
3.1186
H Bond Acceptors
3
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

 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.4226   -1.4845   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.1264    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    0.2699    0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    0.7843    0.5467 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2561    1.1732    2.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.2261   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    3.0596   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    2.6417   -2.0079 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.4880    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -0.1770    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -1.4666   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -0.9623    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830   -2.5643    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.0035   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -1.5273    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -1.5752   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    2.8727    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    3.9616   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    0.5822   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    0.1507    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -2.0075   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -2.1377    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -1.2018   -0.4320 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  2  0
  4  6  1  0
  6  7  2  3
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  7 17  1  0
  7 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers