5-bromo-2-(pentyloxy)benzaldehyde

• ChemBase ID: 26013
• Molecular Formular: C12H15BrO2
• Molecular Mass: 271.1503
• Monoisotopic Mass: 270.02554172
• SMILES: c1(c(ccc(c1)Br)OCCCCC)C=O
• Canonical SMILES: CCCCCOc1ccc(cc1C=O)Br
• InChI: InChI=1S/C12H15BrO2/c1-2-3-4-7-15-12-6-5-11(13)8-10(12)9-14/h5-6,8-9H,2-4,7H2,1H3
• InChIKey: QMRFMGRLOVYTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(pentyloxy)benzaldehyde
• IUPAC Traditional name: 5-bromo-2-(pentyloxy)benzaldehyde
• Synonyms: 5-Bromo-2-(pentyloxy)benzaldehyde

Database IDs

• MDL Number: MFCD03422446
• PubChem SID: 160989320
• PubChem CID: 19619738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.065297
• LogD (pH = 7.4): 4.065297
• Log P: 4.065297
• Molar Refractivity: 65.2026 cm^3
• Polarizability: 24.87493 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false