4-[4-(trifluoromethyl)phenyl]benzaldehyde

• ChemBase ID: 39923
• Molecular Formular: C14H9F3O
• Molecular Mass: 250.2158696
• Monoisotopic Mass: 250.06054957
• SMILES: c1(ccc(cc1)C(F)(F)F)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O/c15-14(16,17)13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11/h1-9H
• InChIKey: HIMSXOOFWOOYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethyl)phenyl]benzaldehyde
• IUPAC Traditional name: 4-[4-(trifluoromethyl)phenyl]benzaldehyde
• Synonyms: 4'-(Trifluoromethyl)[1,1'-biphenyl]-4-carbaldehyde; 4-[4-(Trifluoromethyl)phenyl]benzaldehyde; 4'-(Trifluoromethyl)-[1,1'-biphenyl]-4-carboxaldehyde; 4'-Trifluoromethyl-biphenyl-4-carbaldehyde

Database IDs

• CAS Number: 90035-34-0
• MDL Number: MFCD01862519
• PubChem SID: 161003230
• PubChem CID: 2782712

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.210822
• LogD (pH = 7.4): 4.210822
• Log P: 4.210822
• Molar Refractivity: 63.7519 cm^3
• Polarizability: 24.09844 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

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

Product Information

• Purity: >95%; 95+%