2-(2-bromoethyl)benzaldehyde

• ChemBase ID: 288382
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: O=Cc1ccccc1CCBr
• Canonical SMILES: BrCCc1ccccc1C=O
• InChI: InChI=1S/C9H9BrO/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4,7H,5-6H2
• InChIKey: PHDOYZATHWYOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethyl)benzaldehyde
• IUPAC Traditional name: 2-(2-bromoethyl)benzaldehyde
• Synonyms: 2-(2-Bromoethyl)benzaldehyde

Database IDs

• CAS Number: 22901-09-3
• PubChem SID: 180673913
• PubChem CID: 10656207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7471466
• LogD (pH = 7.4): 2.7471466
• Log P: 2.7471466
• Molar Refractivity: 50.2474 cm^3
• Polarizability: 18.512785 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%