2,3-dibromoquinoline

• ChemBase ID: 52806
• Molecular Formular: C9H5Br2N
• Molecular Mass: 286.9507
• Monoisotopic Mass: 284.87887317
• SMILES: n1c(c(cc2ccccc12)Br)Br
• Canonical SMILES: Brc1cc2ccccc2nc1Br
• InChI: InChI=1S/C9H5Br2N/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H
• InChIKey: KWVPZTJLHQKCKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromoquinoline
• IUPAC Traditional name: 2,3-dibromoquinoline
• Synonyms: 2,3-Dibromoquinoline

Database IDs

• CAS Number: 13721-00-1
• MDL Number: MFCD00234472
• PubChem SID: 162057569
• PubChem CID: 817315

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8739276
• LogD (pH = 7.4): 3.8739278
• Log P: 3.8739278
• Molar Refractivity: 56.0671 cm^3
• Polarizability: 22.59937 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%; 95+%; 98%