4-bromo-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 65150
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1ccc2c(c1)c(=O)[nH]cc2Br
• Canonical SMILES: O=c1[nH]cc(c2c1cccc2)Br
• InChI: InChI=1S/C9H6BrNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
• InChIKey: ZOPUFLIYIMVOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-bromo-2H-isoquinolin-1-one
• Synonyms: 4-Bromo-1(2H)-isoquinolone; 4-Bromo-1(2H)-isoquinolinone

Database IDs

• CAS Number: 3951-95-9
• MDL Number: MFCD08437036
• PubChem SID: 162030889
• PubChem CID: 319772

CALCULATED PROPERTIES

• Acid pKa: 11.895091
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6430006
• LogD (pH = 7.4): 1.6429884
• Log P: 1.6430007
• Molar Refractivity: 50.97 cm^3
• Polarizability: 18.700562 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: 96%