4-(2-bromoethyl)benzaldehyde

• ChemBase ID: 124887
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: O=Cc1ccc(cc1)CCBr
• Canonical SMILES: BrCCc1ccc(cc1)C=O
• InChI: InChI=1S/C9H9BrO/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4,7H,5-6H2
• InChIKey: WJEZEUJKYFXNKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethyl)benzaldehyde
• IUPAC Traditional name: 4-(2-bromoethyl)benzaldehyde
• Synonyms: 4-(2-bromoethyl)benzaldehyde

Database IDs

• PubChem SID: 162219240
• PubChem CID: 11085135

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: 18.51201 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true