6-bromo-4-chloro-8-nitroquinoline

• ChemBase ID: 50677
• Molecular Formular: C9H4BrClN2O2
• Molecular Mass: 287.49726
• Monoisotopic Mass: 285.91446706
• SMILES: c1([N+](=O)[O-])c2c(cc(c1)Br)c(ccn2)Cl
• Canonical SMILES: Brc1cc2c(Cl)ccnc2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H4BrClN2O2/c10-5-3-6-7(11)1-2-12-9(6)8(4-5)13(14)15/h1-4H
• InChIKey: AOWMMTCBPDKAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloro-8-nitroquinoline
• IUPAC Traditional name: 6-bromo-4-chloro-8-nitroquinoline
• Synonyms: 6-Bromo-4-chloro-8-nitroquinoline

Database IDs

• MDL Number: MFCD14581622
• PubChem SID: 162055440
• PubChem CID: 45588290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4436815
• LogD (pH = 7.4): 3.443682
• Log P: 3.443682
• Molar Refractivity: 59.7316 cm^3
• Polarizability: 23.602026 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 183 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%