(2E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 297108
• Molecular Formular: C11H6F6O2
• Molecular Mass: 284.1545592
• Monoisotopic Mass: 284.02719875
• SMILES: c1cc(c(cc1C(F)(F)F)C(F)(F)F)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H6F6O2/c12-10(13,14)7-3-1-6(2-4-9(18)19)8(5-7)11(15,16)17/h1-5H,(H,18,19)/b4-2+
• InChIKey: YGAXXKKVJARVCF-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: 2,4-Bis(trifluoromethyl)cinnamic acid, JRD; 2,4-双(三氟甲基)肉桂酸, JRD

Database IDs

• MDL Number: MFCD06205287
• PubChem SID: 180682639
• PubChem CID: 54772342

CALCULATED PROPERTIES

• Acid pKa: 3.1303208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5493196
• LogD (pH = 7.4): 0.4348662
• Log P: 3.8917832
• Molar Refractivity: 55.0073 cm^3
• Polarizability: 19.060356 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• 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: P280G-P305+P351+P338

Product Information

• Purity: 97%