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1H-Benz[de]isoquinoline-1,6(2H)-dione,5- hydroxy-7-phenyl- structure
1H-Benz[de]isoquinoline-1,6(2H)-dione,5- hydroxy-7-phenyl- structure

1H-Benz[de]isoquinoline-1,6(2H)-dione,5- hydroxy-7-phenyl-

Iupac Name:7-bromo-1H-indazole
CAS No.:53857-58-2
Molecular Weight:197.035
1. Names and Identifiers
1.1 Name
1H-Benz[de]isoquinoline-1,6(2H)-dione,5- hydroxy-7-phenyl-
1.2 CAS No.
53857-58-2
1.3 CID
20323899
1.4 Molecular Formula
C12H19NO2 (isomer)
1.5 Inchi
InChI=1S/C7H5BrN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)
1.6 InChkey
KMHHWCPTROQUFM-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC2=C(C(=C1)Br)NN=C2
1.8 Isomers Smiles
C1=CC2=C(C(=C1)Br)NN=C2
2. Properties
3.1 Melting point
123-125°
3.1 Refractive index
1.727
3.1 Precise Quality
195.96400
3.1 PSA
28.68000
3.1 logP
2.32540
3. Safety and Handling
4.1 Risk Statements
22
4.1 Hazard Class
IRRITANT
4.1 WGK Germany
3
4. Computational chemical data
  • Molecular Weight:197.035g/mol
  • Molecular Formula:C12H19NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.2
  • Exact Mass:195.96361
  • Monoisotopic Mass:195.96361
  • Complexity:129
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:28.7
  • Heavy Atom Count:10
  • 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
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