6-bromopyridine-3-carbaldehyde

• ChemBase ID: 18445
• Molecular Formular: C6H4BrNO
• Molecular Mass: 186.00606
• Monoisotopic Mass: 184.94762575
• SMILES: c1(cnc(cc1)Br)C=O
• Canonical SMILES: O=Cc1ccc(nc1)Br
• InChI: InChI=1S/C6H4BrNO/c7-6-2-1-5(4-9)3-8-6/h1-4H
• InChIKey: PVUKGNBRJFTFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyridine-3-carbaldehyde
• IUPAC Traditional name: 6-bromopyridine-3-carbaldehyde
• Synonyms: 6-Bromopyridine-3-carboxaldehyde; 6-Bromo-3-formylpyridine; 6-Bromonicotinaldehyde; 2-Bromopyridine-5-carbaldehyde; 6-bromopyridine-3-carbaldehyde; 6-Bromo-3-pyridinecarboxaldehyde; 6-Bromonicotinaldehyde; 6-Bromo-3-pyridinecarboxaldehyde; 6-Bromopyridine-3-carboxaldehyde; 6-Bromo-3-pyridinecarboxaldehyde; 6-Bromo-pyridine-3-carbaldehyde; 6-溴-3-吡啶甲醛

Database IDs

• CAS Number: 149806-06-4
• MDL Number: MFCD04115419
• PubChem SID: 160981752; 24881623
• PubChem CID: 11769234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4423482
• LogD (pH = 7.4): 1.4423504
• Log P: 1.4423504
• Molar Refractivity: 38.9501 cm^3
• Polarizability: 14.30754 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Brown Solid
• Melting Point: 104 - 110°C; 104-110 °C(lit.); 104-110°C; 94-96°C
• Boiling Point: 284°C
• Density: 1.683
• Hydrophobicity(logP): 1.483

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H4BrNO

DETAILS

Sigma Aldrich - 596280

Packaging
1, 5, 25 g in glass bottle

Toronto Research Chemicals - B686763

A useful synthetic intermediate.