4-(4-bromobutoxy)benzaldehyde

• ChemBase ID: 124549
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: O=Cc1ccc(cc1)OCCCCBr
• Canonical SMILES: BrCCCCOc1ccc(cc1)C=O
• InChI: InChI=1S/C11H13BrO2/c12-7-1-2-8-14-11-5-3-10(9-13)4-6-11/h3-6,9H,1-2,7-8H2
• InChIKey: NSDOEOWTTXZPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromobutoxy)benzaldehyde
• IUPAC Traditional name: 4-(4-bromobutoxy)benzaldehyde
• Synonyms: 4-(4-bromobutoxy)benzaldehyde

Database IDs

• PubChem SID: 162218902
• PubChem CID: 13109703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9553845
• LogD (pH = 7.4): 2.9553845
• Log P: 2.9553845
• Molar Refractivity: 60.942 cm^3
• Polarizability: 22.959808 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true