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
   -3.5763   -0.5140    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -0.9965   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -0.1459    0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    0.4018   -0.2086 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9284    0.9333   -1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709    1.7518    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    2.9538    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    1.4175    1.7053 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -0.8940   -0.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.5721   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -1.5875    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -0.2501   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    0.5485    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -1.1337    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -2.0347    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.1201   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    3.3650   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.7221    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.4316   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -0.9494   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -2.5339   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -1.0379    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -1.7557    0.9225 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