5-[2-(trifluoromethyl)phenyl]furan-2-carbaldehyde

• ChemBase ID: 95843
• Molecular Formular: C12H7F3O2
• Molecular Mass: 240.1779896
• Monoisotopic Mass: 240.03981412
• SMILES: o1c(ccc1C=O)c1c(cccc1)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(o1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H7F3O2/c13-12(14,15)10-4-2-1-3-9(10)11-6-5-8(7-16)17-11/h1-7H
• InChIKey: BECHPBVVELWRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(trifluoromethyl)phenyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[2-(trifluoromethyl)phenyl]furan-2-carbaldehyde
• Synonyms: 5-[2-(trifluoromethyl)phenyl]-2-furaldehyde; 5-[2-(Trifluoromethyl)phenyl-2-furancarboxaldehyde; 5-[2-(Trifluoromethyl)phenyl]furfural; 5-[2-(三氟甲基)苯基]-2-呋喃甲醛; 5-[2-(三氟甲基)苯基]糠醛

Database IDs

• CAS Number: 94098-56-3
• MDL Number: MFCD00274240
• PubChem SID: 24868357; 162082492
• PubChem CID: 688280

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1910698
• LogD (pH = 7.4): 3.1910698
• Log P: 3.1910698
• Molar Refractivity: 56.0203 cm^3
• Polarizability: 21.111284 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-44 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H7F3O2

DETAILS

Sigma Aldrich - 447749

Packaging
1 g in glass bottle