5-bromo-2-(difluoromethoxy)-3-methylbenzaldehyde

• ChemBase ID: 247820
• Molecular Formular: C9H7BrF2O2
• Molecular Mass: 265.0514864
• Monoisotopic Mass: 263.9597479
• SMILES: c1(c(cc(cc1C)Br)C=O)OC(F)F
• Canonical SMILES: O=Cc1cc(Br)cc(c1OC(F)F)C
• InChI: InChI=1S/C9H7BrF2O2/c1-5-2-7(10)3-6(4-13)8(5)14-9(11)12/h2-4,9H,1H3
• InChIKey: ZPZKVZNINXLDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(difluoromethoxy)-3-methylbenzaldehyde
• IUPAC Traditional name: 5-bromo-2-(difluoromethoxy)-3-methylbenzaldehyde
• Synonyms: 5-bromo-2-(difluoromethoxy)-3-methylbenzaldehyde

Database IDs

• PubChem SID: 164303730
• PubChem CID: 71758317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.737009
• LogD (pH = 7.4): 3.737009
• Log P: 3.737009
• Molar Refractivity: 51.7781 cm^3
• Polarizability: 19.16512 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 3.624

Product Information

• Purity: 95%