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
   -3.2959    1.2649    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    0.5901    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    1.5036   -0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    0.6879   -0.7278 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0819    1.7211   -1.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416   -0.5302   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291   -1.6895   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -0.1854   -3.8296 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    0.0220    0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -0.1294    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.7203    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    0.7303    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    1.4135    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    2.2738    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -0.0311    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -0.0543   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.8583   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -2.4704   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    0.8427   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -0.7513   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -1.1724    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    0.0255    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -1.4828    0.6831 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