2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 7640
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: c1ccc(c(c1C(F)(F)F)CC(=O)O)F
• Canonical SMILES: OC(=O)Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C9H6F4O2/c10-7-3-1-2-6(9(11,12)13)5(7)4-8(14)15/h1-3H,4H2,(H,14,15)
• InChIKey: ZVXIGDPHHXXMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 2-Fluoro-6-(trifluoromethyl)phenylacetic acid 98%; 2-Fluoro-6-(trifluoromethyl)phenylacetic acid; 2-Fluoro-6-(trifluoromethyl)phenylacetic acid; 2-氟-6-(三氟甲基)苯乙酸

Database IDs

• CAS Number: 179946-32-8
• MDL Number: MFCD00061191
• PubChem SID: 24878415; 160970947
• PubChem CID: 2737590

CALCULATED PROPERTIES

• Acid pKa: 3.2865927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4359737
• LogD (pH = 7.4): -0.79736143
• Log P: 2.6315446
• Molar Refractivity: 43.5557 cm^3
• Polarizability: 15.755153 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89 °C(lit.); 86-89°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: FC6H3(CF3)CH2CO2H