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

• ChemBase ID: 149520
• Molecular Formular: C11H8F6O2
• Molecular Mass: 286.1704392
• Monoisotopic Mass: 286.04284882
• SMILES: c1cc(c(cc1C(F)(F)F)CCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCc1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H8F6O2/c12-10(13,14)7-2-3-8(11(15,16)17)6(5-7)1-4-9(18)19/h2-3,5H,1,4H2,(H,18,19)
• InChIKey: CHIXRVUEUZNLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,5-bis(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[2,5-bis(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 3-[2,5-Bis(trifluoromethyl)phenyl]propionic acid; 2,5-Bis(trifluoromethyl)hydrocinnamic acid; 3-[2,5-双(三氟甲基)苯基]丙酸; 2,5-双(三氟甲基)氢化肉桂酸

Database IDs

• CAS Number: 302912-03-4
• MDL Number: MFCD00799488
• PubChem SID: 24870312; 162243685
• PubChem CID: 4445975

CALCULATED PROPERTIES

• Acid pKa: 3.2664213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5965877
• LogD (pH = 7.4): 0.37826076
• Log P: 3.8112597
• Molar Refractivity: 53.914 cm^3
• Polarizability: 19.260014 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-43 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Purity: 97%
• Linear Formula: (CF3)2C6H3CH2CH2CO2H

DETAILS

Sigma Aldrich - 465860

Packaging
1 g in glass bottle