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Home> Hot Product Listed T   > T6779356
164334-74-1 structure

T6779356

Iupac Name:3-(4-fluorophenyl)benzaldehyde
CAS No.:164334-74-1
Molecular Weight:200.212
Molecular Formula:C17H21N3O3 (isomer)
Names and Identifiers
Synonyms

1-(3-fluorophenyl)-3-{[6-(2-methyl-1h-imidazol-1-yl)pyridin-3-yl]methyl}urea MCULE-2819392997 MOLPORT-009-090-947 Z745597120 ZINC56531347

Inchi
InChI=1S/C13H9FO/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-9H
InChkey
IVYDCJYMOBKHTK-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC(=C1)C=O)C2=CC=C(C=C2)F
Properties
Vapour
0.000185mmHg at 25°C
Refractive Index
1.59
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26
HazardClass
IRRITANT
Computational chemical data
  • Molecular Weight:200.212g/mol
  • Molecular Formula:C17H21N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:200.064
  • Monoisotopic Mass:200.064
  • Complexity:209
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:15
  • 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: AAADccBwIQAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGwAAAAAADACgmAowAIAAAACI AihSgAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOgAACAAAAAAAAAAQAAAAAAAAAAAAA AA==
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