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Home> Hot Product Listed T   > T6800792
98590-71-7 structure

T6800792

Iupac Name:2-[2-(chloromethyl)phenyl]acetonitrile
CAS No.:98590-71-7
Molecular Weight:165.62
Molecular Formula:C16H18FN3O2 (isomer)
Names and Identifiers
Synonyms

1-cyclopropyl-3-(4-methoxyphenyl)-1-[1-(pyridin-2-yl)ethyl]urea MCULE-8547808658 MOLPORT-009-570-902 Z827022372

Inchi
InChI=1S/C9H8ClN/c10-7-9-4-2-1-3-8(9)5-6-11/h1-4H,5,7H2
InChkey
JPOYHVLCLXDODG-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C(=C1)CC#N)CCl
Computational chemical data
  • Molecular Weight:165.62g/mol
  • Molecular Formula:C16H18FN3O2
  • Compound Is Canonicalized:True
  • Exact Mass:165.035
  • Monoisotopic Mass:165.035
  • Complexity:158
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:23.8A^2
  • Heavy Atom Count:11
  • 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: AAADccByAAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIAAAAADAOBGEAwAIAAAACQ BiBCAAACAAAgAAAIiAAAAogIoCKBERCAIAAggAAIiA8AgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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