2-[3,5-bis(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 9492
• Molecular Formular: C10H6F6O2
• Molecular Mass: 272.1438592
• Monoisotopic Mass: 272.02719875
• SMILES: c1(cc(cc(c1)CC(=O)O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6F6O2/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)
• InChIKey: PAWSKKHEEYTXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [3,5-bis(trifluoromethyl)phenyl]acetic acid
• Synonyms: 3,5-Bis(trifluoromethyl)phenylacetic acid; 3,5-Bis(trifluoromethyl)phenylacetic acid 98%; 3,5-Bis(trifluoromethyl)phenylacetic acid; 2-[3,5-di(trifluoromethyl)phenyl]acetic acid; 3,5-二(三氟甲基)苯乙酸; 3,5-双(三氟甲基)苯乙酸

Database IDs

• CAS Number: 85068-33-3
• EC Number: 285-295-6
• MDL Number: MFCD00009908
• Beilstein Number: 6813447
• PubChem SID: 24855970; 24849259; 160972799
• PubChem CID: 123587

CALCULATED PROPERTIES

• Acid pKa: 3.042681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9431666
• LogD (pH = 7.4): -0.10261001
• Log P: 3.366691
• Molar Refractivity: 49.313 cm^3
• Polarizability: 17.523495 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123 °C(lit.); 121-123°C; 121-123°C; 121-128°C; 124-128 °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
• 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: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: (CF3)2C6H3CH2CO2H

DETAILS

Sigma Aldrich - 263419

Packaging
1, 5 g in glass bottle