3-fluoro-4-(2-fluorophenoxy)benzaldehyde

• ChemBase ID: 265183
• Molecular Formular: C13H8F2O2
• Molecular Mass: 234.1982264
• Monoisotopic Mass: 234.04923594
• SMILES: O(c1c(cc(C=O)cc1)F)c1c(F)cccc1
• Canonical SMILES: O=Cc1ccc(c(c1)F)Oc1ccccc1F
• InChI: InChI=1S/C13H8F2O2/c14-10-3-1-2-4-12(10)17-13-6-5-9(8-16)7-11(13)15/h1-8H
• InChIKey: TWUQRRURGUEPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(2-fluorophenoxy)benzaldehyde
• IUPAC Traditional name: 3-fluoro-4-(2-fluorophenoxy)benzaldehyde
• Synonyms: 3-fluoro-4-(2-fluorophenoxy)benzaldehyde

Database IDs

• MDL Number: MFCD11156482
• PubChem SID: 164321093
• PubChem CID: 28604055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4714391
• LogD (pH = 7.4): 3.4714391
• Log P: 3.4714391
• Molar Refractivity: 59.3156 cm^3
• Polarizability: 21.932568 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.602

Product Information

• Purity: 95%