3,5-dibromopyridine-2-carbaldehyde

• ChemBase ID: 143465
• Molecular Formular: C6H3Br2NO
• Molecular Mass: 264.90212
• Monoisotopic Mass: 262.85813772
• SMILES: c1c(cnc(c1Br)C=O)Br
• Canonical SMILES: O=Cc1ncc(cc1Br)Br
• InChI: InChI=1S/C6H3Br2NO/c7-4-1-5(8)6(3-10)9-2-4/h1-3H
• InChIKey: BKOUPZMVLRIILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromopyridine-2-carbaldehyde
• IUPAC Traditional name: 3,5-dibromopyridine-2-carbaldehyde
• Synonyms: 3,5-Dibromopyridine-2-carbaldehyde; 3,5-Dibromopicolinaldehyde; 3,5-Dibromopyridine-2-carboxaldehyde; 3,5-DIBROMOPYRIDINE-2-CARBOXALDEHYDE; 3,5-二溴-吡啶甲醛; 3,5-二溴吡啶-2-甲醛

Database IDs

• CAS Number: 898559-25-6
• MDL Number: MFCD08704598
• PubChem SID: 162237684
• PubChem CID: 20129826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6801214
• LogD (pH = 7.4): 2.680124
• Log P: 2.680124
• Molar Refractivity: 45.3455 cm^3
• Polarizability: 17.420198 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H334-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338-P342 + P311
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C6H3Br2NO

DETAILS

Sigma Aldrich - 707325

Packaging
1 g in glass bottle