2-[3-(trifluoromethyl)phenoxy]benzaldehyde

• ChemBase ID: 40812
• Molecular Formular: C14H9F3O2
• Molecular Mass: 266.2152696
• Monoisotopic Mass: 266.05546419
• SMILES: c1(cccc(c1)Oc1ccccc1C=O)C(F)(F)F
• Canonical SMILES: O=Cc1ccccc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O2/c15-14(16,17)11-5-3-6-12(8-11)19-13-7-2-1-4-10(13)9-18/h1-9H
• InChIKey: AMZIPWUILJMNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenoxy]benzaldehyde
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenoxy]benzaldehyde
• Synonyms: 2-[3-(Trifluoromethyl)phenoxy]benzenecarbaldehyde

Database IDs

• MDL Number: MFCD01814776
• PubChem SID: 162045575
• PubChem CID: 3756982

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.063884
• LogD (pH = 7.4): 4.063884
• Log P: 4.063884
• Molar Refractivity: 64.8565 cm^3
• Polarizability: 23.624613 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108 - 110 °C @ 0.1 mBar; 108-110°C/0.1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%