3-(bromomethyl)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 92405
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: [nH]1c2ccccc2nc(c1=O)CBr
• Canonical SMILES: BrCc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C9H7BrN2O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4H,5H2,(H,12,13)
• InChIKey: SOTAKCFOTFCVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-(bromomethyl)-1H-quinoxalin-2-one
• Synonyms: 3-(Bromomethyl)quinoxaline-2(1H)-one; 3-Bromomethyl-2(1H)-quinoxalinone; 3-(bromomethyl)quinoxalin-2(1H)-one; 3-(Bromomethyl)-1,2-dihydro-2-oxoquinoxaline; 3-(Bromomethyl)-1,2-dihydro-2-oxo-1,4-benzodiazine; 3-(Bromomethyl)quinoxalin-2(1H)-one 97%; 3-(溴甲基)喹喔啉-2(1H)-酮; 3-溴甲基-2-(1H)-喹恶啉

Database IDs

• CAS Number: 62235-61-4
• MDL Number: MFCD02660613
• PubChem SID: 162079103; 24878024
• PubChem CID: 286254

CALCULATED PROPERTIES

• Acid pKa: 11.483604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9517914
• LogD (pH = 7.4): 1.9517603
• Log P: 1.9517944
• Molar Refractivity: 56.6913 cm^3
• Polarizability: 19.810495 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C dec.; 200(dec.)°C; 202 °C (dec.)(lit.)
• Hydrophobicity(logP): 1.087

Safety Information

• Storage Warning: Corrosive/Lachrymatory
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 20-26-36/37/39-45; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95%; tech. 90%
• Empirical Formula (Hill Notation): C9H7BrN2O

DETAILS

Sigma Aldrich - 534218

Packaging
25 g in glass bottle