3-bromo-2-(difluoromethoxy)benzaldehyde

• ChemBase ID: 273835
• Molecular Formular: C8H5BrF2O2
• Molecular Mass: 251.0249064
• Monoisotopic Mass: 249.94409784
• SMILES: c1(OC(F)F)c(C=O)cccc1Br
• Canonical SMILES: O=Cc1cccc(c1OC(F)F)Br
• InChI: InChI=1S/C8H5BrF2O2/c9-6-3-1-2-5(4-12)7(6)13-8(10)11/h1-4,8H
• InChIKey: LTLYVMTXHYPCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(difluoromethoxy)benzaldehyde
• IUPAC Traditional name: 3-bromo-2-(difluoromethoxy)benzaldehyde
• Synonyms: 3-bromo-2-(difluoromethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD14656638
• PubChem SID: 164329745
• PubChem CID: 52177672

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: 17.467215 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.895

Product Information

• Purity: 95%