7-bromo-4-chloro-3-nitroquinoline

• ChemBase ID: 68466
• Molecular Formular: C9H4BrClN2O2
• Molecular Mass: 287.49726
• Monoisotopic Mass: 285.91446706
• SMILES: n1cc(c(c2ccc(cc12)Br)Cl)[N+](=O)[O-]
• Canonical SMILES: Brc1ccc2c(c1)ncc(c2Cl)[N+](=O)[O-]
• InChI: InChI=1S/C9H4BrClN2O2/c10-5-1-2-6-7(3-5)12-4-8(9(6)11)13(14)15/h1-4H
• InChIKey: KGTVATADCQABRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-chloro-3-nitroquinoline
• IUPAC Traditional name: 7-bromo-4-chloro-3-nitroquinoline
• Synonyms: 7-Bromo-4-chloro-3-nitroquinoline

Database IDs

• CAS Number: 723280-98-6
• MDL Number: MFCD12828220
• PubChem SID: 162034197
• PubChem CID: 21984361

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.443682
• LogD (pH = 7.4): 3.443682
• Log P: 3.443682
• Molar Refractivity: 58.7274 cm^3
• Polarizability: 23.62596 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.415

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; null%