3-bromo-4-(difluoromethoxy)-5-methoxybenzaldehyde

• ChemBase ID: 261245
• Molecular Formular: C9H7BrF2O3
• Molecular Mass: 281.0508864
• Monoisotopic Mass: 279.95466252
• SMILES: c1(c(cc(cc1OC)C=O)Br)OC(F)F
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OC(F)F
• InChI: InChI=1S/C9H7BrF2O3/c1-14-7-3-5(4-13)2-6(10)8(7)15-9(11)12/h2-4,9H,1H3
• InChIKey: DBLMNXFWBPADLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(difluoromethoxy)-5-methoxybenzaldehyde
• IUPAC Traditional name: 3-bromo-4-(difluoromethoxy)-5-methoxybenzaldehyde
• Synonyms: 3-bromo-4-(difluoromethoxy)-5-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD09259627
• PubChem SID: 164317155
• PubChem CID: 43405381

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0659165
• LogD (pH = 7.4): 3.0659165
• Log P: 3.0659165
• Molar Refractivity: 53.2001 cm^3
• Polarizability: 20.024832 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%