3-bromo-5-methoxy-4-(propan-2-yloxy)benzaldehyde

• ChemBase ID: 26105
• Molecular Formular: C11H13BrO3
• Molecular Mass: 273.12312
• Monoisotopic Mass: 272.00480628
• SMILES: c1(c(cc(cc1OC)C=O)Br)OC(C)C
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OC(C)C
• InChI: InChI=1S/C11H13BrO3/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-7H,1-3H3
• InChIKey: FHSPPZIJAYIURQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-4-(propan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 3-bromo-4-isopropoxy-5-methoxybenzaldehyde
• Synonyms: 3-Bromo-4-isopropoxy-5-methoxybenzaldehyde

Database IDs

• CAS Number: 400070-31-7
• MDL Number: MFCD02256544
• PubChem SID: 160989412
• PubChem CID: 735490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9125412
• LogD (pH = 7.4): 2.9125412
• Log P: 2.9125412
• Molar Refractivity: 62.3586 cm^3
• Polarizability: 23.80493 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false