6-bromo-4-chloro-3-nitroquinoline

• ChemBase ID: 255290
• Molecular Formular: C9H4BrClN2O2
• Molecular Mass: 287.49726
• Monoisotopic Mass: 285.91446706
• SMILES: c1([N+](=O)[O-])c(c2c(nc1)ccc(c2)Br)Cl
• Canonical SMILES: Brc1ccc2c(c1)c(Cl)c(cn2)[N+](=O)[O-]
• InChI: InChI=1S/C9H4BrClN2O2/c10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15/h1-4H
• InChIKey: KHKPVEMMXJCWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloro-3-nitroquinoline
• IUPAC Traditional name: 6-bromo-4-chloro-3-nitroquinoline
• Synonyms: 6-bromo-4-chloro-3-nitroquinoline; 6-Bromo-4-chloro-3-nitroquinoline; 6-溴-4-氯-3-硝基喹啉

Database IDs

• CAS Number: 723281-72-9
• MDL Number: MFCD09909913
• PubChem SID: 164311200
• PubChem CID: 21984128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4436817
• LogD (pH = 7.4): 3.443682
• Log P: 3.443682
• Molar Refractivity: 59.7316 cm^3
• Polarizability: 23.626034 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.365

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%