3-{5-[2-(trifluoromethyl)phenyl]furan-2-yl}propanoic acid

• ChemBase ID: 142618
• Molecular Formular: C14H11F3O3
• Molecular Mass: 284.2305496
• Monoisotopic Mass: 284.06602887
• SMILES: c1ccc(c(c1)c1ccc(o1)CCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCc1ccc(o1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H11F3O3/c15-14(16,17)11-4-2-1-3-10(11)12-7-5-9(20-12)6-8-13(18)19/h1-5,7H,6,8H2,(H,18,19)
• InChIKey: GUNVLEJSOWBDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(trifluoromethyl)phenyl]furan-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[2-(trifluoromethyl)phenyl]furan-2-yl}propanoic acid
• Synonyms: 3-[5-(2-(Trifluoromethyl)phenyl)furan-2-yl]propionic acid; 3-(5-(2-(三氟甲基)苯基)呋喃-2-基)丙酸

Database IDs

• CAS Number: 853310-21-1
• MDL Number: MFCD07776879
• PubChem SID: 24884323; 162236844
• PubChem CID: 16218062

CALCULATED PROPERTIES

• Acid pKa: 4.6912875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5343795
• LogD (pH = 7.4): 0.7565266
• Log P: 3.4049768
• Molar Refractivity: 65.4989 cm^3
• Polarizability: 25.276157 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H11F3O3

DETAILS

Sigma Aldrich - 657891

Packaging
1, 10 g in glass bottle