5-bromopyridine-3-carbaldehyde

• ChemBase ID: 19158
• Molecular Formular: C6H4BrNO
• Molecular Mass: 186.00606
• Monoisotopic Mass: 184.94762575
• SMILES: c1c(cc(cn1)Br)C=O
• Canonical SMILES: Brc1cc(C=O)cnc1
• InChI: InChI=1S/C6H4BrNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
• InChIKey: NGUVGKAEOFPLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-3-carbaldehyde
• IUPAC Traditional name: 5-bromopyridine-3-carbaldehyde
• Synonyms: 5-Bromopyridine-3-carboxaldehyde; 3-Bromopyridine-5-carboxaldehyde; 3-Bromo-5-formylpyridine; 5-Bromonicotinaldehyde 97+%; 5-Bromo-3-pyridinecarboxyaldehyde; 5-Bromo-3-formylpyridine; 5-Bromo-pyridine-3-carbaldehyde; 5-Bromo-3-pyridinecarboxaldehyde; 5-Bromopyridine-3-carboxaldehyde; 5-bromonicotinaldehyde; 5-BROMO-3-PYRIDINECARBOXALDEHYDE; 5-溴-3-吡啶甲醛

Database IDs

• CAS Number: 113118-31-3; 113118-81-3
• MDL Number: MFCD03265758
• PubChem SID: 24883315; 160982465
• PubChem CID: 2784734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2366277
• LogD (pH = 7.4): 1.2368258
• Log P: 1.2368283
• Molar Refractivity: 38.1079 cm^3
• Polarizability: 14.260454 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C(lit.); 98-102°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 644102

Packaging
1, 5 g in glass bottle