5-bromo-2-butoxybenzaldehyde

• ChemBase ID: 26015
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: c1(c(ccc(c1)Br)OCCCC)C=O
• Canonical SMILES: CCCCOc1ccc(cc1C=O)Br
• InChI: InChI=1S/C11H13BrO2/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7-8H,2-3,6H2,1H3
• InChIKey: DRYBGKILXZPPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-butoxybenzaldehyde
• IUPAC Traditional name: 5-bromo-2-butoxybenzaldehyde
• Synonyms: 5-Bromo-2-butoxybenzaldehyde

Database IDs

• MDL Number: MFCD02257402
• PubChem SID: 160989322
• PubChem CID: 1579471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6207285
• LogD (pH = 7.4): 3.6207285
• Log P: 3.6207285
• Molar Refractivity: 60.6016 cm^3
• Polarizability: 23.05446 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false