3-bromo-4-[(4-fluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 44546
• Molecular Formular: C14H10BrFO2
• Molecular Mass: 309.1304032
• Monoisotopic Mass: 307.98481978
• SMILES: c1(c(OCc2ccc(F)cc2)ccc(c1)C=O)Br
• Canonical SMILES: O=Cc1ccc(c(c1)Br)OCc1ccc(cc1)F
• InChI: InChI=1S/C14H10BrFO2/c15-13-7-11(8-17)3-6-14(13)18-9-10-1-4-12(16)5-2-10/h1-8H,9H2
• InChIKey: YSVWEXDJFVACDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-[(4-fluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-bromo-4-[(4-fluorophenyl)methoxy]benzaldehyde
• Synonyms: 3-Bromo-4-[(4-fluorobenzyl)oxy]benzenecarbaldehyde

Database IDs

• CAS Number: 6481-37-4
• MDL Number: MFCD02605292
• PubChem SID: 162049309
• PubChem CID: 883162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.164005
• LogD (pH = 7.4): 4.164005
• Log P: 4.164005
• Molar Refractivity: 71.557 cm^3
• Polarizability: 26.84074 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%