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Home> Hot Product Listed L   > LAUKCBLGPOGMJR-UHFFFAOYSA-N
5254-92-2 structure

LAUKCBLGPOGMJR-UHFFFAOYSA-N

Iupac Name:2-(naphthalen-1-ylmethylsulfanyl)acetic acid
CAS No.:5254-92-2
Molecular Weight:232.297
Molecular Formula:C12H13N (isomer)
Names and Identifiers
Synonyms

2-(1-benzofuran-5-yl)acetonitrile 2-(benzofuran-5-yl)acetonitrile 37813-04-0 AK541709 AKOS006314673 benzofuran-5-acetonitrile benzofuran-5-yl-acetonitrile SCHEMBL5635231 ZINC44369594

Inchi
InChI=1S/C13H12O2S/c14-13(15)9-16-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,14,15)
InChkey
ILWCKTCKRREVNT-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C=CC=C2CSCC(=O)O
Properties
Melting Point
111ºC-113ºC
Refractive Index
1.67
Computational chemical data
  • Molecular Weight:232.297g/mol
  • Molecular Formula:C12H13N
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.3
  • Exact Mass:232.056
  • Monoisotopic Mass:232.056
  • Complexity:242
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:62.6A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgQACAAADACE2ACwCMAAAgiI AiDSCAACAAAgABAIiAAAAIgIICKgERCAIAAggAAoiAcAgMAOgAACAAAQAAAAAAQAACAAAAAAAAAA AA==
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