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
    3.5084    0.2081   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.1726   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -0.3088   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -0.7379   -0.0283 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6051   -2.1036   -0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.7959    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.0938    2.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -2.1486    2.4370 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    0.4516   -0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.0466   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    1.1486   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -0.6340   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    1.0989   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121    0.4368   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -1.1302    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.6359    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    0.0995    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    0.8666    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -0.5327   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -0.7562   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    1.4853    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482    0.8849   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    1.9572   -1.3567 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