3-[3-(trifluoromethyl)phenoxy]benzaldehyde

• ChemBase ID: 148405
• Molecular Formular: C14H9F3O2
• Molecular Mass: 266.2152696
• Monoisotopic Mass: 266.05546419
• SMILES: c1cc(cc(c1)Oc1cccc(c1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cccc(c1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O2/c15-14(16,17)11-4-2-6-13(8-11)19-12-5-1-3-10(7-12)9-18/h1-9H
• InChIKey: RPORRWJOHNQOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenoxy]benzaldehyde
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenoxy]benzaldehyde
• Synonyms: 3-(3-Trifluoromethylphenoxy)benzaldehyde; 3-(α,α,α-Trifluoro-m-tolyloxy)benzaldehyde; 3-[3-(Trifluoromethyl)phenoxy]benzaldehyde; 3-[3-(trifluoromethyl)phenoxy]benzaldehyde; 3-(α,α,α-三氟间甲苯氧基)苯甲醛; 3-[3-(三氟甲基)苯氧基]苯甲醛

Database IDs

• CAS Number: 78725-46-9
• EC Number: 278-976-4
• MDL Number: MFCD00003356
• PubChem SID: 24851689; 162242581
• PubChem CID: 522711

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: 23.622812 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 68°C
• Boiling Point: 130 °C/1.4 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.284 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.538(lit.)
• Hydrophobicity(logP): 4.476

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: CF3C6H4OC6H4CHO

DETAILS

Sigma Aldrich - 195391

Packaging
5 g in glass bottle