6-bromo-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 67646
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: N1C(=O)CCc2cc(ccc12)Br
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)Br
• InChI: InChI=1S/C9H8BrNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h2-3,5H,1,4H2,(H,11,12)
• InChIKey: MQWZSSIUHXNNTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-bromo-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-Bromo-3,4-dihydro-1H-quinolin-2-one; 6-Bromo-2-oxo-1,2,3,4-tetrahydroquinoline; 6-Bromo-3,4-dihydroquinolin-2(1H)-one; 6-bromo-1,2,3,4-tetrahydroquinolin-2-one; 6-BroMo-1,2,3,4-tetrahydro-2-quinolinone

Database IDs

• CAS Number: 3279-90-1
• MDL Number: MFCD03839832
• PubChem SID: 162033381
• PubChem CID: 14373281

CALCULATED PROPERTIES

• Acid pKa: 13.822078
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2853715
• LogD (pH = 7.4): 2.2853713
• Log P: 2.2853715
• Molar Refractivity: 51.8087 cm^3
• Polarizability: 19.149597 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.417

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%