5-bromo-2-(propan-2-yloxy)benzaldehyde

• ChemBase ID: 26018
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c1(c(OC(C)C)ccc(c1)Br)C=O
• Canonical SMILES: O=Cc1cc(Br)ccc1OC(C)C
• InChI: InChI=1S/C10H11BrO2/c1-7(2)13-10-4-3-9(11)5-8(10)6-12/h3-7H,1-2H3
• InChIKey: GRLHVQABEZCTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(propan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 5-bromo-2-isopropoxybenzaldehyde
• Synonyms: 5-Bromo-2-isopropoxybenzaldehyde

Database IDs

• MDL Number: MFCD02257437
• PubChem SID: 160989325
• PubChem CID: 819973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0702126
• LogD (pH = 7.4): 3.0702126
• Log P: 3.0702126
• Molar Refractivity: 55.8954 cm^3
• Polarizability: 21.237347 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false