2-(benzyloxy)-5-bromobenzaldehyde

• ChemBase ID: 25974
• Molecular Formular: C14H11BrO2
• Molecular Mass: 291.13994
• Monoisotopic Mass: 289.99424159
• SMILES: c1(c(OCc2ccccc2)ccc(c1)Br)C=O
• Canonical SMILES: O=Cc1cc(Br)ccc1OCc1ccccc1
• InChI: InChI=1S/C14H11BrO2/c15-13-6-7-14(12(8-13)9-16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: LXYOEDGDQBDZFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-bromobenzaldehyde
• IUPAC Traditional name: 2-(benzyloxy)-5-bromobenzaldehyde
• Synonyms: 2-(Benzyloxy)-5-bromobenzaldehyde

Database IDs

• CAS Number: 121124-94-5
• MDL Number: MFCD00046154
• PubChem SID: 160989281
• PubChem CID: 733087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0213027
• LogD (pH = 7.4): 4.0213027
• Log P: 4.0213027
• Molar Refractivity: 71.3406 cm^3
• Polarizability: 27.05898 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 4.447

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%