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

• ChemBase ID: 9217
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: c1cccc(c1C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: TYOCDHCKTWANIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [2-(trifluoromethyl)phenyl]acetic acid
• Synonyms: (alpha,alpha,alpha-Trifluoro-o-tolyl)acetic acid; 2-(Carboxymethyl)benzotrifluoride; 2-(Trifluoromethyl)phenylacetic acid 98%; 2-(Trifluoromethyl)phenylacetic acid; 2-(2-(Trifluoromethyl)phenyl)acetic acid; 2-[2-(trifluoromethyl)phenyl]acetic acid; (α,α,α-Trifluoro-o-tolyl)acetic acid; 2-(Trifluoromethyl)phenylacetic acid; 2-(三氟甲基)苯基乙酸; (α,α,α-三氟邻甲苯基)乙酸; 2-(三氟甲基)苯乙酸

Database IDs

• CAS Number: 3038-48-0
• EC Number: 221-240-4
• MDL Number: MFCD00004327
• Beilstein Number: 2267339
• PubChem SID: 24854094; 160972524
• PubChem CID: 594597

CALCULATED PROPERTIES

• Acid pKa: 3.763259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75115484
• LogD (pH = 7.4): -0.7900282
• Log P: 2.4888425
• Molar Refractivity: 43.3393 cm^3
• Polarizability: 15.829869 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C(lit.); 100-102°C; 101 - 103°C; 99-101°C; 99-101°C
• Hydrophobicity(logP): 2.297

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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: 95%; 98%
• Linear Formula: CF3C6H4CH2CO2H

DETAILS

Sigma Aldrich - 235296

Packaging
1, 5 g in glass bottle
Application
An intermediate used in the synthesis of potential antithrombotics1 and lipoxygenase inhibitors.2