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

• ChemBase ID: 97135
• Molecular Formular: C11H6F6O2
• Molecular Mass: 284.1545592
• Monoisotopic Mass: 284.02719875
• SMILES: FC(c1cc(cc(c1)/C=C/C(=O)O)C(F)(F)F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H6F6O2/c12-10(13,14)7-3-6(1-2-9(18)19)4-8(5-7)11(15,16)17/h1-5H,(H,18,19)
• InChIKey: IZKCKOPHMWHBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid; 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid; 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: trans-3,5-Bis(trifluoromethyl)cinnamic acid; (2E)-3-[3,5-Bis(trifluoromethyl)phenyl]acrylic acid; trans-3,5-Bis(trifluoromethyl)cinnamic acid 98%; 反式-3,5-双(三氟甲基)肉桂酸

Database IDs

• CAS Number: 155814-20-3
• MDL Number: MFCD00799487
• PubChem SID: 162083748; 24870314
• PubChem CID: 2063615

CALCULATED PROPERTIES

• Acid pKa: 3.1231782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5426732
• LogD (pH = 7.4): 0.433775
• Log P: 3.8917832
• Molar Refractivity: 55.0073 cm^3
• Polarizability: 19.059532 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-169 °C(lit.); 166-169°C

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: 98%
• Linear Formula: (CF3)2C6H3CH=CHCO2H

DETAILS

Sigma Aldrich - 465887

Packaging
1, 5 g in glass bottle