2-fluoro-4,6-bis(trifluoromethyl)benzaldehyde

• ChemBase ID: 296811
• Molecular Formular: C9H3F7O
• Molecular Mass: 260.1083424
• Monoisotopic Mass: 260.00721226
• SMILES: c1c(cc(c(c1C(F)(F)F)C=O)F)C(F)(F)F
• Canonical SMILES: O=Cc1c(F)cc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H3F7O/c10-7-2-4(8(11,12)13)1-6(5(7)3-17)9(14,15)16/h1-3H
• InChIKey: CXWRFYUFIINRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4,6-bis(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-fluoro-4,6-bis(trifluoromethyl)benzaldehyde
• Synonyms: 2-Fluoro-4,6-bis(trifluoromethyl)benzaldehyde; 2-氟-4,6-双(三氟甲基)苯甲醛, JRD

Database IDs

• MDL Number: MFCD09258668
• PubChem SID: 180682342
• PubChem CID: 46737497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.584147
• LogD (pH = 7.4): 3.584147
• Log P: 3.584147
• Molar Refractivity: 44.8058 cm^3
• Polarizability: 15.187371 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4154

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%