2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 9238
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: c1cc(ccc1C(O)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(c1ccc(cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H7F3O3/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7,13H,(H,14,15)
• InChIKey: SDGXYUQKJPFLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: hydroxy[4-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 4-(Trifluoromethyl)mandelic acid; 4-(Trifluoromethyl)mandelic acid 98%; 2-Hydroxy-2-(4-(trifluoromethyl)phenyl)acetic acid; 2-(4-(Trifluoromethyl)phenyl)-2-hydroxyacetic acid; 4-(Trifluoromethyl)mandelic acid; 4-三氟甲基扁桃酸; 4-(三氟甲基)扁桃酸

Database IDs

• CAS Number: 395-35-7
• EC Number: 206-900-1
• MDL Number: MFCD00009724
• Beilstein Number: 2979949
• PubChem SID: 24853949; 160972545
• PubChem CID: 164593

CALCULATED PROPERTIES

• Acid pKa: 3.2245293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48053533
• LogD (pH = 7.4): -1.6673429
• Log P: 1.7736841
• Molar Refractivity: 44.6775 cm^3
• Polarizability: 16.562607 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C; 132-133°C; 132-33°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: CF3C6H4CH(OH)CO2H

DETAILS

Sigma Aldrich - 233072

Packaging
1, 5 g in glass bottle