(2E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 138263
• Molecular Formular: C11H6F6O2
• Molecular Mass: 284.1545592
• Monoisotopic Mass: 284.02719875
• SMILES: c1cc(c(cc1C(F)(F)F)/C=C/C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H6F6O2/c12-10(13,14)7-2-3-8(11(15,16)17)6(5-7)1-4-9(18)19/h1-5H,(H,18,19)/b4-1+
• InChIKey: MSTZFZJTSGSPPB-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: trans-2,5-Bis(trifluoromethyl)cinnamic acid; 2,5-Bis(trifluoromethyl)cinnamic acid, JRD; 反式-2,5-双(三氟甲基)肉桂酸; 2,5-双(三氟甲基)肉桂酸, JRD

Database IDs

• CAS Number: 312619-48-0
• MDL Number: MFCD00799486
• PubChem SID: 162232520; 24870313
• PubChem CID: 6057892

CALCULATED PROPERTIES

• Acid pKa: 3.1314561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5503768
• LogD (pH = 7.4): 0.43504104
• Log P: 3.8917832
• Molar Refractivity: 55.0073 cm^3
• Polarizability: 19.060484 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-155°C; 153-156 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: 95%; 97%
• Linear Formula: (CF3)2C6H3CH=CHCO2H