6-bromo-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 67125
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1(=O)[nH]ccc2cc(ccc12)Br
• Canonical SMILES: Brc1ccc2c(c1)cc[nH]c2=O
• InChI: InChI=1S/C9H6BrNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12)
• InChIKey: ZDYXSEQHOVSTPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 6-bromo-2H-isoquinolin-1-one
• Synonyms: 6-Bromo-2H-isoquinolin-1-one; 6-Bromoisoquinolin-1(2H)-one

Database IDs

• CAS Number: 82827-09-6
• MDL Number: MFCD07374394
• PubChem SID: 162032861
• PubChem CID: 15885182

CALCULATED PROPERTIES

• Acid pKa: 12.768487
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0929823
• LogD (pH = 7.4): 2.0929806
• Log P: 2.0929823
• Molar Refractivity: 51.0586 cm^3
• Polarizability: 18.775684 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%