2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 93895
• Molecular Formular: C9H6F4O3
• Molecular Mass: 238.1357528
• Monoisotopic Mass: 238.02530693
• SMILES: Fc1ccc(cc1CC(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)Cc1cc(ccc1F)OC(F)(F)F
• InChI: InChI=1S/C9H6F4O3/c10-7-2-1-6(16-9(11,12)13)3-5(7)4-8(14)15/h1-3H,4H2,(H,14,15)
• InChIKey: PYCWSPHSXHTRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: 2-Fluoro-5-(trifluoromethoxy)phenylacetic acid; 2-Fluoro-5-(trifluoromethoxy)phenylacetic acid; 2-氟-5-(三氟甲氧基)苯醋酸

Database IDs

• EC Number: None
• MDL Number: MFCD04115892
• PubChem SID: 162080550
• PubChem CID: 2783328

CALCULATED PROPERTIES

• Acid pKa: 3.2039254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91120267
• LogD (pH = 7.4): -0.2599423
• Log P: 3.1848075
• Molar Refractivity: 40.6523 cm^3
• Polarizability: 16.568913 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%