3-bromo-2-chloroquinoline

• ChemBase ID: 52807
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: n1c(c(cc2ccccc12)Br)Cl
• Canonical SMILES: Brc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C9H5BrClN/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H
• InChIKey: RWWUFTQVKMNRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-chloroquinoline
• IUPAC Traditional name: 3-bromo-2-chloroquinoline
• Synonyms: 3-Bromo-2-chloroquinoline

Database IDs

• CAS Number: 101870-60-4
• MDL Number: MFCD08457743
• PubChem SID: 162057570
• PubChem CID: 11218736

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7238748
• LogD (pH = 7.4): 3.723875
• Log P: 3.723875
• Molar Refractivity: 53.4682 cm^3
• Polarizability: 21.615215 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%