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Phosphonic acid, [1,4-dihydro-6-methyl-4-oxo-2-(2-thienyl)-3-pyridinyl]-,diethyl ester structure
Phosphonic acid, [1,4-dihydro-6-methyl-4-oxo-2-(2-thienyl)-3-pyridinyl]-,diethyl ester structure

Phosphonic acid, [1,4-dihydro-6-methyl-4-oxo-2-(2-thienyl)-3-pyridinyl]-,diethyl ester

Iupac Name:boric acid;2,3-dihydroxypropyl octadecanoate
CAS No.:72905-86-3
Molecular Weight:420.4
1. Names and Identifiers
1.1 Name
Phosphonic acid, [1,4-dihydro-6-methyl-4-oxo-2-(2-thienyl)-3-pyridinyl]-,diethyl ester
1.2 CAS No.
72905-86-3
1.3 CID
44147726
1.4 Molecular Formula
C9H10N2O (isomer)
1.5 Inchi
InChI=1S/C21H42O4.BH3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;2-1(3)4/h20,22-23H,2-19H2,1H3;2-4H
1.6 InChkey
PKBOBUBZYJAAGY-UHFFFAOYSA-N
1.7 Canonical Smiles
B(O)(O)O.CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
1.8 Isomers Smiles
B(O)(O)O.CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

3. Computational chemical data
  • Molecular Weight:420.4g/mol
  • Molecular Formula:C9H10N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:420.3258339
  • Monoisotopic Mass:420.3258339
  • Complexity:289
  • Rotatable Bond Count:20
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:127
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
4. Recommended Suppliers
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Octadecanoic acid, 2,3-dihydroxypropyl ester, ester with boric acid(H3BO3)
  • Purity:99%Packing: 200kg/bag FOB
  • Price: Inquiry USD/Gram
  • Time: 2016/03/29
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