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
   -2.9531   -1.9251   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -1.1861   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -0.0670    0.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    0.6651    0.5056 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1283    0.9326    1.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    2.1592   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    2.4251   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    3.4343   -0.2477 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.4386   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    0.1834   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -0.7306   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -2.4982   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -2.7129    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -1.2574   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -1.8690    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.8598   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    1.6948   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    3.3196   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.5296    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994    1.0644   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -1.6799    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.2081   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -0.9754   -1.6339 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