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

• ChemBase ID: 96529
• Molecular Formular: C12H6ClF3O2
• Molecular Mass: 274.6230496
• Monoisotopic Mass: 274.00084177
• SMILES: o1c(ccc1C=O)c1cc(ccc1Cl)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(o1)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H6ClF3O2/c13-10-3-1-7(12(14,15)16)5-9(10)11-4-2-8(6-17)18-11/h1-6H
• InChIKey: BDUFOVWZBTVLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 259196-40-2
• MDL Number: MFCD00274242
• PubChem SID: 24868360; 162083178
• PubChem CID: 623670

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7951145
• LogD (pH = 7.4): 3.7951145
• Log P: 3.7951145
• Molar Refractivity: 60.8251 cm^3
• Polarizability: 23.0905 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63 °C(lit.)

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H6ClF3O2

DETAILS

Sigma Aldrich - 447765

Packaging
1, 5 g in glass bottle