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

• ChemBase ID: 144312
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: c1cc2c(c(c1)Br)NCCC2=O
• Canonical SMILES: O=C1CCNc2c1cccc2Br
• InChI: InChI=1S/C9H8BrNO/c10-7-3-1-2-6-8(12)4-5-11-9(6)7/h1-3,11H,4-5H2
• InChIKey: UHCQKTPURTYSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 8-bromo-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 8-Bromo-2,3-dihydro-4(1H)-quinolinone; 8-BROMO-2,3-DIHYDROQUINOLIN-4(1H)-ONE

Database IDs

• CAS Number: 38470-29-0
• MDL Number: MFCD09834920
• PubChem SID: 162238527
• PubChem CID: 12515137

CALCULATED PROPERTIES

• Acid pKa: 11.579
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3606162
• LogD (pH = 7.4): 2.3607385
• Log P: 2.360766
• Molar Refractivity: 52.4177 cm^3
• Polarizability: 19.152914 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-58 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H8BrNO

DETAILS

Sigma Aldrich - 735310

Packaging
1 g in glass bottle