2-chloro-6-(difluoromethoxy)benzaldehyde

• ChemBase ID: 274003
• Molecular Formular: C8H5ClF2O2
• Molecular Mass: 206.5739064
• Monoisotopic Mass: 205.99461352
• SMILES: c1(c(OC(F)F)cccc1Cl)C=O
• Canonical SMILES: O=Cc1c(OC(F)F)cccc1Cl
• InChI: InChI=1S/C8H5ClF2O2/c9-6-2-1-3-7(5(6)4-12)13-8(10)11/h1-4,8H
• InChIKey: LJGMXMSOVURIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(difluoromethoxy)benzaldehyde
• IUPAC Traditional name: 2-chloro-6-(difluoromethoxy)benzaldehyde
• Synonyms: 2-chloro-6-(difluoromethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD12152557
• PubChem SID: 164329913
• PubChem CID: 51888875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0588799
• LogD (pH = 7.4): 3.0588799
• Log P: 3.0588799
• Molar Refractivity: 43.9189 cm^3
• Polarizability: 16.338713 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 2.975

Product Information

• Purity: 95%