4-(bromomethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 69674
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: [nH]1c(=O)cc(c2ccccc12)CBr
• Canonical SMILES: BrCc1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C10H8BrNO/c11-6-7-5-10(13)12-9-4-2-1-3-8(7)9/h1-5H,6H2,(H,12,13)
• InChIKey: BBAHJCUCNVVEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-(bromomethyl)-1H-quinolin-2-one
• Synonyms: 4-(Bromomethyl)quinolin-2(1H)-one 98%; 4-(Bromomethyl)-2-quinolinol; 4-(Bromomethyl)-2-hydroxyquinoline; 4-Bromomethyl-2(1H)-quinolinone; 4-Bromomethyl-1,2-dihydroquinoline-2-one; 4-溴甲基-2-(1H)-喹啉酮

Database IDs

• CAS Number: 4876-10-2
• MDL Number: MFCD03426152
• PubChem SID: 162035400
• PubChem CID: 268296

CALCULATED PROPERTIES

• Acid pKa: 13.782119
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1558528
• LogD (pH = 7.4): 2.1558528
• Log P: 2.1558528
• Molar Refractivity: 57.3704 cm^3
• Polarizability: 20.688 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 254°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95+%