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Benzonitrile, 3-(4-pyridinyl)-5-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]- structure
Benzonitrile, 3-(4-pyridinyl)-5-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]- structure

Benzonitrile, 3-(4-pyridinyl)-5-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-

Iupac Name:2,3-dihydroxypropyl undecanoate
CAS No.: 64633-19-8
Molecular Weight:260.36972
Modify Date.: 2022-05-08 21:42
1. Names and Identifiers
1.1 Name
Benzonitrile, 3-(4-pyridinyl)-5-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-
1.2 CAS No.
64633-19-8
1.3 CID
10400395
1.4 Molecular Formula
C14H18ClNO3 (isomer)
1.5 Inchi
InChI=1S/C14H28O4/c1-2-3-4-5-6-7-8-9-10-14(17)18-12-13(16)11-15/h13,15-16H,2-12H2,1H3
1.6 InChkey
INEPAWKRVXYLTC-UHFFFAOYSA-N
1.7 Canonical Smiles
CCCCCCCCCCC(=O)OCC(CO)O
1.8 Isomers Smiles
CCCCCCCCCCC(=O)OCC(CO)O
2. Properties
3.1 Precise Quality
260.19900
3.1 PSA
66.76
3.1 logP
2.41360
3. 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

4. Computational chemical data
  • Molecular Weight: 260.36972g/mol
  • Molecular Formula: C14H18ClNO3
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 260.19875937
  • Monoisotopic Mass: 260.19875937
  • Complexity: 194
  • Rotatable Bond Count: 13
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 66.8
  • Heavy Atom Count: 18
  • 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: 1
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1-Undecanoyl-rac-glycerol
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2,3-dihydroxypropyl undecanoate
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  • Time: 2019/04/01
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2,3-dihydroxypropyl undecanoate
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/04/01
Inquire