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

• ChemBase ID: 140109
• Molecular Formular: C12H6ClF3O3
• Molecular Mass: 290.6224496
• Monoisotopic Mass: 289.99575639
• SMILES: c1cc(c(cc1C(F)(F)F)c1ccc(o1)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(cc1c1ccc(o1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C12H6ClF3O3/c13-8-2-1-6(12(14,15)16)5-7(8)9-3-4-10(19-9)11(17)18/h1-5H,(H,17,18)
• InChIKey: SSIFVNBQAZVYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 302911-88-2
• MDL Number: MFCD00274247
• PubChem SID: 162234353; 24868367
• PubChem CID: 676249

CALCULATED PROPERTIES

• Acid pKa: 3.131964
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3992615
• LogD (pH = 7.4): 0.28353116
• Log P: 3.740195
• Molar Refractivity: 61.4973 cm^3
• Polarizability: 23.635233 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-219 °C (dec.)(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: 96%
• Empirical Formula (Hill Notation): C12H6ClF3O3

DETAILS

Sigma Aldrich - 447846

Packaging
1, 5 g in glass bottle