3,5-dibromopyridine-4-carbaldehyde

• ChemBase ID: 67681
• Molecular Formular: C6H3Br2NO
• Molecular Mass: 264.90212
• Monoisotopic Mass: 262.85813772
• SMILES: c1c(c(c(cn1)Br)C=O)Br
• Canonical SMILES: O=Cc1c(Br)cncc1Br
• InChI: InChI=1S/C6H3Br2NO/c7-5-1-9-2-6(8)4(5)3-10/h1-3H
• InChIKey: WPBYVMDYYFWYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromopyridine-4-carbaldehyde
• IUPAC Traditional name: 3,5-dibromopyridine-4-carbaldehyde
• Synonyms: 3,5-Dibromopyridine-4-carbaldehyde; 3,5-DibroMopyridine-4-carboxaldehyde; 3,5-Dibromopyridine-4-carboxaldehyde; 3,5-Dibromoisonicotinaldehyde; 3,5-Dibromo-4-pyridinecarboxaldehyde; 3,5-二溴-4-吡啶甲醛

Database IDs

• CAS Number: 70201-42-2
• MDL Number: MFCD06410681
• PubChem SID: 24883434; 162033416
• PubChem CID: 2762998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.005579
• LogD (pH = 7.4): 2.005581
• Log P: 2.005581
• Molar Refractivity: 45.7307 cm^3
• Polarizability: 17.4185 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122 °C(lit.); 118-122°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3Br2NO

DETAILS

Sigma Aldrich - 646113

Packaging
1, 5 g in glass bottle