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1126425-84-0 structure

Iupac Name:1-bromo-3-iodo-2-nitrobenzene
CAS No.:1126425-84-0
EINECS(EC#): 201-342-5
Molecular Weight:327.903
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C6H3BrINO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
InChkey
CMXDVNRQFNSTCY-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C(=C1)I)[N+](=O)[O-])Br
Properties
Density
1.636
Boiling Point
176 °C(lit.)
Computational chemical data
  • Molecular Weight:327.903g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:326.839
  • Monoisotopic Mass:326.839
  • Complexity:161
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:45.8A^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: AAADcQBiMAAAEgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHABkAAABqAiDEAAwwIAQQACB ACRCQwCCAAAgAAQoiAAARKoIICKAkZGAIABggAAIyhcQAAAAAAAAAAAAAAgAAAAAAAAAEAAAAAAA AA==
 
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