3-chloro-5-(difluoromethoxy)benzaldehyde

• ChemBase ID: 814584
• Molecular Formular: C8H5ClF2O2
• Molecular Mass: 206.5739064
• Monoisotopic Mass: 205.99461352
• SMILES: c1(cc(cc(c1)OC(F)F)Cl)C=O
• Canonical SMILES: O=Cc1cc(OC(F)F)cc(c1)Cl
• InChI: InChI=1S/C8H5ClF2O2/c9-6-1-5(4-12)2-7(3-6)13-8(10)11/h1-4,8H
• InChIKey: YNVVWUCXMBDGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(difluoromethoxy)benzaldehyde
• IUPAC Traditional name: 3-chloro-5-(difluoromethoxy)benzaldehyde
• Synonyms: 3-chloro-5-(difluoromethoxy)benzaldehyde

Database IDs

• CAS Number: 433940-20-6

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: 16.325544 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%