2-(3,4-difluorophenoxy)benzaldehyde

• ChemBase ID: 40499
• Molecular Formular: C13H8F2O2
• Molecular Mass: 234.1982264
• Monoisotopic Mass: 234.04923594
• SMILES: c1(cc(Oc2c(C=O)cccc2)ccc1F)F
• Canonical SMILES: O=Cc1ccccc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H8F2O2/c14-11-6-5-10(7-12(11)15)17-13-4-2-1-3-9(13)8-16/h1-8H
• InChIKey: XOJHFAVMLHRBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenoxy)benzaldehyde
• IUPAC Traditional name: 2-(3,4-difluorophenoxy)benzaldehyde
• Synonyms: 2-(3,4-Difluorophenoxy)benzenecarboxaldehyde; 2-(3,4-Difluorophenoxy)benzenecarbaldehyde

Database IDs

• MDL Number: MFCD01568793
• PubChem SID: 162045262
• PubChem CID: 2782996

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: 21.932085 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 64 °C; 61-64°C
• Boiling Point: 110-112°C/0.2mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%