3,5-dichloro-2-(difluoromethoxy)benzaldehyde

• ChemBase ID: 274111
• Molecular Formular: C8H4Cl2F2O2
• Molecular Mass: 241.0189664
• Monoisotopic Mass: 239.95564117
• SMILES: c1(c(cc(cc1Cl)Cl)C=O)OC(F)F
• Canonical SMILES: O=Cc1cc(Cl)cc(c1OC(F)F)Cl
• InChI: InChI=1S/C8H4Cl2F2O2/c9-5-1-4(3-13)7(6(10)2-5)14-8(11)12/h1-3,8H
• InChIKey: YCQQNUKUULYBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-(difluoromethoxy)benzaldehyde
• IUPAC Traditional name: 3,5-dichloro-2-(difluoromethoxy)benzaldehyde
• Synonyms: 3,5-dichloro-2-(difluoromethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD12189221
• PubChem SID: 164330021
• PubChem CID: 43515924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6629245
• LogD (pH = 7.4): 3.6629245
• Log P: 3.6629245
• Molar Refractivity: 48.7237 cm^3
• Polarizability: 18.342842 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 3.471

Product Information

• Purity: 95%