5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid

• ChemBase ID: 93965
• Molecular Formular: C12H7F3O3
• Molecular Mass: 256.1773896
• Monoisotopic Mass: 256.03472874
• SMILES: o1c(ccc1C(=O)O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H7F3O3/c13-12(14,15)8-3-1-2-7(6-8)9-4-5-10(18-9)11(16)17/h1-6H,(H,16,17)
• InChIKey: ADRFTNFHVKVATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid
• Synonyms: 5-(3-(trifluoromethyl)phenyl)furan-2-carboxylic acid; 5-[3-(Trifluoromethyl)phenyl]-2-furancarboxylic acid; 5-[3-(Trifluoromethyl)phenyl]-2-furoic acid; 5-[3-(Trifluoromethyl)phenyl]2-furoic acid; 5-[3-(三氟甲基)苯基]-2-呋喃甲酸; 5-[3-(三氟甲基)苯基]-2-糠酸

Database IDs

• CAS Number: 54022-99-0
• MDL Number: MFCD00274244
• PubChem SID: 24868364; 162080620
• PubChem CID: 688281

CALCULATED PROPERTIES

• Acid pKa: 3.1390347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80180466
• LogD (pH = 7.4): -0.3194147
• Log P: 3.1361504
• Molar Refractivity: 56.6925 cm^3
• Polarizability: 21.640362 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-205 °C(lit.)

Safety Information

• Storage Warning: Irritant
• 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: 95%
• Empirical Formula (Hill Notation): C12H7F3O3

DETAILS

Sigma Aldrich - 447803

Packaging
1 g in glass bottle