5-bromo-2-(2-methylpropoxy)benzaldehyde

• ChemBase ID: 26016
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: c1(c(OCC(C)C)ccc(c1)Br)C=O
• Canonical SMILES: O=Cc1cc(Br)ccc1OCC(C)C
• InChI: InChI=1S/C11H13BrO2/c1-8(2)7-14-11-4-3-10(12)5-9(11)6-13/h3-6,8H,7H2,1-2H3
• InChIKey: PZEZMIFLPKGDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 222315-01-7
• MDL Number: MFCD03422448
• PubChem SID: 160989323
• PubChem CID: 975040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5411327
• LogD (pH = 7.4): 3.5411327
• Log P: 3.5411327
• Molar Refractivity: 60.4722 cm^3
• Polarizability: 23.05445 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false