3,5-dibromoquinoline

• ChemBase ID: 298932
• Molecular Formular: C9H5Br2N
• Molecular Mass: 286.9507
• Monoisotopic Mass: 284.87887317
• SMILES: c1cc2c(cc(cn2)Br)c(c1)Br
• Canonical SMILES: Brc1cnc2c(c1)c(Br)ccc2
• InChI: InChI=1S/C9H5Br2N/c10-6-4-7-8(11)2-1-3-9(7)12-5-6/h1-5H
• InChIKey: IBADFXOMCWHDMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromoquinoline
• IUPAC Traditional name: 3,5-dibromoquinoline
• Synonyms: 3,5-Dibromoquinoline; 3,5-二溴喹啉

Database IDs

• CAS Number: 101861-59-0
• MDL Number: MFCD12024477
• PubChem SID: 180684463
• PubChem CID: 13659757

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6682675
• LogD (pH = 7.4): 3.6684039
• Log P: 3.6684058
• Molar Refractivity: 55.2249 cm^3
• Polarizability: 22.544277 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%