5-bromo-2-propoxybenzaldehyde

• ChemBase ID: 26017
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c1(c(ccc(c1)Br)OCCC)C=O
• Canonical SMILES: CCCOc1ccc(cc1C=O)Br
• InChI: InChI=1S/C10H11BrO2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h3-4,6-7H,2,5H2,1H3
• InChIKey: SASOCTFNKIYVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61564-89-4
• MDL Number: MFCD02257398
• PubChem SID: 160989324
• PubChem CID: 2064025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1761599
• LogD (pH = 7.4): 3.1761599
• Log P: 3.1761599
• Molar Refractivity: 56.0006 cm^3
• Polarizability: 21.237476 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 3.737

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%