4-(difluoromethoxy)-3-fluorobenzaldehyde

• ChemBase ID: 242820
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: c1(c(cc(C=O)cc1)F)OC(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)F)OC(F)F
• InChI: InChI=1S/C8H5F3O2/c9-6-3-5(4-12)1-2-7(6)13-8(10)11/h1-4,8H
• InChIKey: BBQMURAQGGKHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-3-fluorobenzaldehyde
• IUPAC Traditional name: 4-(difluoromethoxy)-3-fluorobenzaldehyde
• Synonyms: 4-(difluoromethoxy)-3-fluorobenzaldehyde

Database IDs

• MDL Number: MFCD11847153
• PubChem SID: 164298730
• PubChem CID: 46311640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.597537
• LogD (pH = 7.4): 2.597537
• Log P: 2.597537
• Molar Refractivity: 39.3305 cm^3
• Polarizability: 14.219363 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%