5-bromo-2-(pyrrolidin-1-yl)benzaldehyde

• ChemBase ID: 291329
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: O=Cc1cc(Br)ccc1N1CCCC1
• Canonical SMILES: O=Cc1cc(Br)ccc1N1CCCC1
• InChI: InChI=1S/C11H12BrNO/c12-10-3-4-11(9(7-10)8-14)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
• InChIKey: JARYZLUYHJBEER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 5-bromo-2-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 5-Bromo-2-(pyrrolidin-1-yl)benzaldehyde

Database IDs

• CAS Number: 742099-40-7
• MDL Number: MFCD21333082
• PubChem SID: 180676860
• PubChem CID: 23091126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9680297
• LogD (pH = 7.4): 2.9683383
• Log P: 2.968342
• Molar Refractivity: 62.2344 cm^3
• Polarizability: 22.779688 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%