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Home> Encyclopedia >   /  Pharmaceutical Intermediates
98590-71-7 structure

JPOYHVLCLXDODG-UHFFFAOYSA-N

Iupac Name:2-[2-(chloromethyl)phenyl]acetonitrile
CAS No.:98590-71-7
Molecular Weight:165.62
Molecular Formula:C9H8ClN (isomer)
1. Names and Identifiers
1.1 Synonyms

2-(2-(chloromethyl)phenyl)acetonitrile 2-(cyanomethyl)benzyl chloride 2-[2-(chloromethyl)phenyl]acetonitrile AB0205259 AKOS006310299 benzeneacetonitrile, 2-(chloromethyl)- SCHEMBL860437

1.2 Inchi
InChI=1S/C9H8ClN/c10-7-9-4-2-1-3-8(9)5-6-11/h1-4H,5,7H2
1.3 InChkey
JPOYHVLCLXDODG-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=CC=C(C(=C1)CC#N)CCl
2. 3D Conformer
3. Computational chemical data
  • Molecular Weight:165.62g/mol
  • Molecular Formula:C9H8ClN
  • 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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