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

• ChemBase ID: 98689
• Molecular Formular: C10H6F6O2
• Molecular Mass: 272.1438592
• Monoisotopic Mass: 272.02719875
• SMILES: FC(c1c(cc(cc1)C(F)(F)F)CC(=O)O)(F)F
• Canonical SMILES: OC(=O)Cc1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6F6O2/c11-9(12,13)6-1-2-7(10(14,15)16)5(3-6)4-8(17)18/h1-3H,4H2,(H,17,18)
• InChIKey: AWTNYFICBCCTBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 302912-02-3
• MDL Number: MFCD01321246
• PubChem SID: 24870311; 162085074
• PubChem CID: 2773201

CALCULATED PROPERTIES

• Acid pKa: 3.0424788
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.942981
• LogD (pH = 7.4): -0.10263615
• Log P: 3.366691
• Molar Refractivity: 49.313 cm^3
• Polarizability: 17.5235 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: (CF3)2C6H3CH2CO2H

DETAILS

Sigma Aldrich - 465852

Packaging
1, 5 g in glass bottle