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Home> Encyclopedia > Hot Product Listed B   > bopindolol
146328-87-2 structure

bopindolol

Iupac Name:5-cyano-2-fluorobenzoic acid
CAS No.:146328-87-2
Molecular Weight:165.123
Molecular Formula:C19H27CLN2O2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C8H4FNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)
InChkey
UQXVUTYCTZULCD-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C=C1C#N)C(=O)O)F
Properties
Density
1.16
Boiling Point
453.7°Cat760mmHg
Flash Point
°C
HS Code
2926909090
Computational chemical data
  • Molecular Weight:165.123g/mol
  • Molecular Formula:C19H27CLN2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.4
  • Exact Mass:165.023
  • Monoisotopic Mass:165.023
  • Complexity:233
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:61.1A^2
  • Heavy Atom Count:12
  • 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: AAADcYByMQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAACAAADACBmAgwCIAAAgCY BiDSCAAiAAAkAAAIiAEACMgIpjKAFRCAcQAkwAEImY+IyGCOAAACAAAAAAAAAAQAAAAAAAAAAAAA AA==
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