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

• ChemBase ID: 7310
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: c1cc(c(c(c1)CC(=O)O)F)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C9H6F4O2/c10-8-5(4-7(14)15)2-1-3-6(8)9(11,12)13/h1-3H,4H2,(H,14,15)
• InChIKey: IZXLNEHPKQVCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 194943-83-4
• MDL Number: MFCD00061185
• PubChem SID: 24878268; 160970617
• PubChem CID: 2737588

CALCULATED PROPERTIES

• Acid pKa: 3.2878587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43717363
• LogD (pH = 7.4): -0.79709953
• Log P: 2.6315446
• Molar Refractivity: 43.5557 cm^3
• Polarizability: 15.754814 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116 °C(lit.); 113-116°C
• Boiling Point: 113-116°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 538108

Packaging
1 g in glass bottle