5-bromo-2-(difluoromethoxy)benzaldehyde

• ChemBase ID: 94784
• Molecular Formular: C8H5BrF2O2
• Molecular Mass: 251.0249064
• Monoisotopic Mass: 249.94409784
• SMILES: O=Cc1c(ccc(c1)Br)OC(F)F
• Canonical SMILES: O=Cc1cc(Br)ccc1OC(F)F
• InChI: InChI=1S/C8H5BrF2O2/c9-6-1-2-7(13-8(10)11)5(3-6)4-12/h1-4,8H
• InChIKey: ZBACSCSIFOHNAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(difluoromethoxy)benzaldehyde
• IUPAC Traditional name: 5-bromo-2-(difluoromethoxy)benzaldehyde
• Synonyms: 5-Bromo-2-(difluoromethoxy)benzaldehyde 98%; 5-bromo-2-(difluoromethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD02709888
• PubChem SID: 162081438
• PubChem CID: 2064136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2235878
• LogD (pH = 7.4): 3.2235878
• Log P: 3.2235878
• Molar Refractivity: 46.7369 cm^3
• Polarizability: 17.460657 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91°C/0.03mm
• Hydrophobicity(logP): 3.125

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%