3-bromo-4-[(3,5-dimethylphenyl)methoxy]benzaldehyde

• ChemBase ID: 44749
• Molecular Formular: C16H15BrO2
• Molecular Mass: 319.1931
• Monoisotopic Mass: 318.02554172
• SMILES: c1(c(OCc2cc(cc(c2)C)C)ccc(c1)C=O)Br
• Canonical SMILES: O=Cc1ccc(c(c1)Br)OCc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H15BrO2/c1-11-5-12(2)7-14(6-11)10-19-16-4-3-13(9-18)8-15(16)17/h3-9H,10H2,1-2H3
• InChIKey: LHVKCVQGCPZCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-[(3,5-dimethylphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-bromo-4-[(3,5-dimethylphenyl)methoxy]benzaldehyde
• Synonyms: 3-Bromo-4-[(3,5-dimethylbenzyl)oxy]-benzenecarbaldehyde; 3-bromo-4-[(3,5-dimethylbenzyl)oxy]benzenecarbaldehyde

Database IDs

• MDL Number: MFCD11841052
• PubChem SID: 162049512
• PubChem CID: 36995605

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0481453
• LogD (pH = 7.4): 5.0481453
• Log P: 5.0481453
• Molar Refractivity: 81.423 cm^3
• Polarizability: 30.574038 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%