6-bromo-1,2-dihydronaphthalene-1,2-dione

• ChemBase ID: 53508
• Molecular Formular: C10H5BrO2
• Molecular Mass: 237.0495
• Monoisotopic Mass: 235.9472914
• SMILES: C1(=O)c2c(C=CC1=O)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)C=CC(=O)C2=O
• InChI: InChI=1S/C10H5BrO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5H
• InChIKey: MXWZRRPNVLCHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2-dihydronaphthalene-1,2-dione
• IUPAC Traditional name: 6-bromonaphthalene-1,2-dione; 6-bromo-1,2-dihydronaphthalene-1,2-dione
• Synonyms: 6-Bromo-1,2-naphthalenedione; Bonaphton

Database IDs

• CAS Number: 6954-48-9
• MDL Number: MFCD00464116
• PubChem SID: 162058271
• PubChem CID: 23384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9750519
• LogD (pH = 7.4): 2.9750519
• Log P: 2.9750519
• Molar Refractivity: 53.7878 cm^3
• Polarizability: 19.761997 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Application(s): Virucide