2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 7571
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: c1(cc(cc(c1)CC(=O)O)F)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6F4O2/c10-7-2-5(3-8(14)15)1-6(4-7)9(11,12)13/h1-2,4H,3H2,(H,14,15)
• InChIKey: LQIBHDUPSIQRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 3-Fluoro-5-(trifluoromethyl)benzenelacetic Acid; 3-Fluoro-5-(trifluoromethyl)phenylacetic Acid; 3-Fluoro-5-(trifluoromethyl)phenylacetic acid; 3-Fluoro-5-(trifluoromethyl)-phenylacetic acid; 3-Fluoro-5-(trifluoromethyl)phenylacetic acid 98%; 3-氟-5-(三氟甲基)苯醋酸

Database IDs

• CAS Number: 195447-79-1
• MDL Number: MFCD00061188
• PubChem SID: 160970878
• PubChem CID: 2759172

CALCULATED PROPERTIES

• Acid pKa: 3.2878923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43720558
• LogD (pH = 7.4): -0.79709256
• Log P: 2.6315446
• Molar Refractivity: 43.5557 cm^3
• Polarizability: 15.75524 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 109-112°C; 111-113°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - F595965

3-Fluoro-5-(trifluoromethyl)phenylacetic Acid used as a synthetic intermediate in the preparation of kinase inhibitors and agonists.