5-bromopyridine-2-carbaldehyde

• ChemBase ID: 18446
• Molecular Formular: C6H4BrNO
• Molecular Mass: 186.00606
• Monoisotopic Mass: 184.94762575
• SMILES: c1(cnc(cc1)C=O)Br
• Canonical SMILES: O=Cc1ccc(cn1)Br
• InChI: InChI=1S/C6H4BrNO/c7-5-1-2-6(4-9)8-3-5/h1-4H
• InChIKey: ZQVLPMNLLKGGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-2-carbaldehyde
• IUPAC Traditional name: 5-bromopyridine-2-carbaldehyde
• Synonyms: 5-Bromopyridine-2-carboxaldehyde; 5-Bromopyridine-2-carbaldehyde; 5-Bromo-2-formylpyridine; 5-Bromopicolinaldehyde; 5-Bromopyridine-2-carboxaldehyde 97%; 5-Bromo-pyridine-2-carbaldehyde; 5-bromopicolinaldehyde; 5-Bromo-2-picolinaldehyde; 5-Bromo-2-pyridinecarboxaldehyde; 5-溴吡啶-2-甲醛; 5-溴-吡啶-2-甲醛; 5-溴-2-吡啶甲醛

Database IDs

• CAS Number: 31181-90-5
• MDL Number: MFCD04112535
• PubChem SID: 160981753
• PubChem CID: 9877562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9112927
• LogD (pH = 7.4): 1.9113705
• Log P: 1.9113715
• Molar Refractivity: 37.7227 cm^3
• Polarizability: 14.264491 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-96 °C; 94-96°C; 95-97°C
• Hydrophobicity(logP): 1.483

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 96%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H4BrNO

DETAILS

Sigma Aldrich - 694177

Packaging
1 g in glass bottle