5-bromo-2-[(3-methylphenyl)methoxy]benzaldehyde

• ChemBase ID: 25983
• Molecular Formular: C15H13BrO2
• Molecular Mass: 305.16652
• Monoisotopic Mass: 304.00989166
• SMILES: c1(c(OCc2cc(ccc2)C)ccc(c1)Br)C=O
• Canonical SMILES: O=Cc1cc(Br)ccc1OCc1cccc(c1)C
• InChI: InChI=1S/C15H13BrO2/c1-11-3-2-4-12(7-11)10-18-15-6-5-14(16)8-13(15)9-17/h2-9H,10H2,1H3
• InChIKey: ADXSSKDXBLXYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(3-methylphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 5-bromo-2-[(3-methylphenyl)methoxy]benzaldehyde
• Synonyms: 5-bromo-2-[(3-methylphenyl)methoxy]benzaldehyde; 5-Bromo-2-[(3-methylbenzyl)oxy]benzaldehyde

Database IDs

• MDL Number: MFCD02629610
• PubChem SID: 160989290
• PubChem CID: 3492059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.534724
• LogD (pH = 7.4): 4.534724
• Log P: 4.534724
• Molar Refractivity: 76.3818 cm^3
• Polarizability: 28.81339 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.946

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%