4-(benzyloxy)-3,5-dibromobenzaldehyde

• ChemBase ID: 231513
• Molecular Formular: C14H10Br2O2
• Molecular Mass: 370.036
• Monoisotopic Mass: 367.90475356
• SMILES: c1(c(cc(cc1Br)C=O)Br)OCc1ccccc1
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)Br)OCc1ccccc1
• InChI: InChI=1S/C14H10Br2O2/c15-12-6-11(8-17)7-13(16)14(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: IMYYDKQPNKYZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3,5-dibromobenzaldehyde
• IUPAC Traditional name: 4-(benzyloxy)-3,5-dibromobenzaldehyde
• Synonyms: 4-Benzyloxy-3,5-dibromo-benzaldehyde

Database IDs

• CAS Number: 249515-06-8
• MDL Number: MFCD01169252
• PubChem SID: 164287423
• PubChem CID: 1494333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7900553
• LogD (pH = 7.4): 4.7900553
• Log P: 4.7900553
• Molar Refractivity: 78.9634 cm^3
• Polarizability: 30.017727 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 4.863

Product Information

• Purity: 95%