3-bromo-4-(difluoromethoxy)benzaldehyde

• ChemBase ID: 245926
• Molecular Formular: C8H5BrF2O2
• Molecular Mass: 251.0249064
• Monoisotopic Mass: 249.94409784
• SMILES: c1(c(cc(C=O)cc1)Br)OC(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)Br)OC(F)F
• InChI: InChI=1S/C8H5BrF2O2/c9-6-3-5(4-12)1-2-7(6)13-8(10)11/h1-4,8H
• InChIKey: UACWAGNPKGEOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(difluoromethoxy)benzaldehyde
• IUPAC Traditional name: 3-bromo-4-(difluoromethoxy)benzaldehyde
• Synonyms: 3-bromo-4-(difluoromethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD17284342
• PubChem SID: 164301836
• PubChem CID: 57703745

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: 17.465033 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.895

Product Information

• Purity: 95%