2-[4-fluoro-3-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 7311
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: c1c(c(cc(c1)CC(=O)O)C(F)(F)F)F
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C9H6F4O2/c10-7-2-1-5(4-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
• InChIKey: MGQPQAYFSXCYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-fluoro-3-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 4-fluoro-3-trifluoromethylphenylacetic acid; 5-(Carboxymethyl)-2-fluorobenzotrifluoride; 4-Fluoro-3-(trifluoromethyl)phenylacetic acid 98%; 4-Fluoro-3-(trifluoromethyl)-phenylacetic acid; 4-Fluoro-3-(trifluoromethyl)phenylacetic acid; 4-Fluoro-3-(trifluoroMethyl)phenylacetic acid; 4-氟-3-(三氟甲基)苯乙酸

Database IDs

• CAS Number: 220227-47-4
• MDL Number: MFCD00061190
• PubChem SID: 24882716; 160970618
• PubChem CID: 2737593

CALCULATED PROPERTIES

• Acid pKa: 3.2889218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4381815
• LogD (pH = 7.4): -0.79687905
• Log P: 2.6315446
• Molar Refractivity: 43.5557 cm^3
• Polarizability: 15.754921 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53°C; 51-55 °C(lit.)
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H3(CF3)CH2CO2H

DETAILS

Sigma Aldrich - 635146

Packaging
1 g in glass bottle