3-bromo-5-methoxy-4-propoxybenzaldehyde

• ChemBase ID: 26104
• Molecular Formular: C11H13BrO3
• Molecular Mass: 273.12312
• Monoisotopic Mass: 272.00480628
• SMILES: c1(c(cc(cc1OC)C=O)Br)OCCC
• Canonical SMILES: CCCOc1c(Br)cc(cc1OC)C=O
• InChI: InChI=1S/C11H13BrO3/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h5-7H,3-4H2,1-2H3
• InChIKey: VLLHMUJXHUSCNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-4-propoxybenzaldehyde
• IUPAC Traditional name: 3-bromo-5-methoxy-4-propoxybenzaldehyde
• Synonyms: 3-Bromo-5-methoxy-4-propoxybenzaldehyde; 3-Bromo-5-methoxy-4-propoxy-benzaldehyde

Database IDs

• CAS Number: 91335-52-3
• MDL Number: MFCD02256500
• PubChem SID: 160989411
• PubChem CID: 2064019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0184886
• LogD (pH = 7.4): 3.0184886
• Log P: 3.0184886
• Molar Refractivity: 62.4638 cm^3
• Polarizability: 23.805058 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.157

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%