3-(4-bromobutoxy)benzaldehyde

• ChemBase ID: 124551
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: O=Cc1cc(OCCCCBr)ccc1
• Canonical SMILES: BrCCCCOc1cccc(c1)C=O
• InChI: InChI=1S/C11H13BrO2/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h3-5,8-9H,1-2,6-7H2
• InChIKey: UUNZUKCMRZMELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromobutoxy)benzaldehyde
• IUPAC Traditional name: 3-(4-bromobutoxy)benzaldehyde
• Synonyms: 3-(4-bromobutoxy)benzaldehyde

Database IDs

• PubChem SID: 162218904
• PubChem CID: 50874378

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: 22.960377 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true