3-[2,4-bis(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 296987
• Molecular Formular: C11H8F6O2
• Molecular Mass: 286.1704392
• Monoisotopic Mass: 286.04284882
• SMILES: c1cc(c(cc1C(F)(F)F)C(F)(F)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H8F6O2/c12-10(13,14)7-3-1-6(2-4-9(18)19)8(5-7)11(15,16)17/h1,3,5H,2,4H2,(H,18,19)
• InChIKey: POPIIFPERMLVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,4-bis(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[2,4-bis(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 3-[2,4-Bis(trifluoromethyl)phenyl]propionic acid, JRD; 3-[2,4-双(三氟甲基)苯基]丙酸, JRD

Database IDs

• MDL Number: MFCD11519312
• PubChem SID: 180682518
• PubChem CID: 54772349

CALCULATED PROPERTIES

• Acid pKa: 3.2664218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5965881
• LogD (pH = 7.4): 0.37826088
• 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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%