4-(3-bromophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 8913
• Molecular Formular: C12H8BrNO
• Molecular Mass: 262.10202
• Monoisotopic Mass: 260.97892588
• SMILES: c1(c2ccncc2C=O)cc(ccc1)Br
• Canonical SMILES: O=Cc1cnccc1c1cccc(c1)Br
• InChI: InChI=1S/C12H8BrNO/c13-11-3-1-2-9(6-11)12-4-5-14-7-10(12)8-15/h1-8H
• InChIKey: XRKWGCMKURRWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 4-(3-bromophenyl)pyridine-3-carbaldehyde
• Synonyms: 4-(3-Bromophenyl)pyridine-3-carboxaldehyde; 4-(3-Bromophenyl)nicotinaldehyde; 4-(3-Bromophenyl)-3-pyridinecarboxaldehyde

Database IDs

• CAS Number: 376646-64-9
• MDL Number: MFCD01310796
• PubChem SID: 160972220
• PubChem CID: 2735615

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.866655
• LogD (pH = 7.4): 2.8838294
• Log P: 2.8840537
• Molar Refractivity: 63.2441 cm^3
• Polarizability: 24.951408 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: IRRITANT, AIR SENSITIVE; Irritant/Moisture Sensitive
• TSCA Listed: false