2,4-dibromoquinoline

• ChemBase ID: 142987
• Molecular Formular: C9H5Br2N
• Molecular Mass: 286.9507
• Monoisotopic Mass: 284.87887317
• SMILES: c1ccc2c(c1)c(cc(n2)Br)Br
• Canonical SMILES: Brc1cc(Br)c2c(n1)cccc2
• InChI: InChI=1S/C9H5Br2N/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H
• InChIKey: CYRONKIISXPXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromoquinoline
• IUPAC Traditional name: 2,4-dibromoquinoline
• Synonyms: 2,4-Dibromoquinoline; 2,4-二溴喹啉

Database IDs

• CAS Number: 20151-40-0
• MDL Number: MFCD00837761
• PubChem SID: 162237213
• PubChem CID: 824608

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8739269
• LogD (pH = 7.4): 3.8739278
• Log P: 3.8739278
• Molar Refractivity: 56.0671 cm^3
• Polarizability: 22.592829 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H5Br2N

DETAILS

Sigma Aldrich - 706906

Packaging
1 g in glass bottle