chempirical

3-Bromobenzanthrone

C17H9BrOCAS 81-96-9309.16 g/mol

Open in Covalent MOL file
OBr
Aryl halideKetone

Properties

Molecular formula
C17H9BrO
Molar mass
309.16 g/mol
Exact mass
307.9837 Da
Melting point
167 °C
logP
4.81Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
81-96-9
SMILES
O=C1c2ccccc2-c2ccc(Br)c3cccc1c23
InChIKey
WVECFEIAZAKUNF-UHFFFAOYSA-N
InChI
InChI=1S/C17H9BrO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 7H-Benz[de]anthracen-7-one, 3-bromo-
  • 3-Bromo-7H-benz[de]anthracen-7-one
  • NSC 13976
  • 3-Bromobenzo[b]phenalen-7-one
  • 3-Bromo-7H-benzo[de]anthracen-7-one

Work with 3-Bromobenzanthrone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,9-Dibromo-7H-benz[de]anthracen-7-one81-98-176 % similar Dibromodibenzo[B,def]chrysene-7,14-dione1324-11-463 % similar Violanthrone116-71-258 % similar Isoviolanthrone128-64-358 % similar Fluorenone486-25-955 % similar 4-Bromo-1,8-naphthalic anhydride81-86-750 % similar Pyranthrone128-70-148 % similar 2-Amino-9H-fluoren-9-one3096-57-945 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook