(2E)-3-[5-fluoro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 296910
• Molecular Formular: C10H6F4O3
• Molecular Mass: 250.1464528
• Monoisotopic Mass: 250.02530693
• SMILES: c1cc(c(cc1F)/C=C/C(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1cc(F)ccc1OC(F)(F)F
• InChI: InChI=1S/C10H6F4O3/c11-7-2-3-8(17-10(12,13)14)6(5-7)1-4-9(15)16/h1-5H,(H,15,16)/b4-1+
• InChIKey: KENUZCFTLXSKAK-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-fluoro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-fluoro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
• Synonyms: 5-Fluoro-2-(trifluoromethoxy)cinnamic acid, JRD; 5-氟-2-(三氟甲氧基)肉桂酸, JRD

Database IDs

• MDL Number: MFCD11519340
• PubChem SID: 180682441
• PubChem CID: 60138052

CALCULATED PROPERTIES

• Acid pKa: 3.3134754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5398403
• LogD (pH = 7.4): 0.28668803
• Log P: 3.7098997
• Molar Refractivity: 46.3466 cm^3
• Polarizability: 18.132288 Å^3
• Polar Surface Area: 46.53 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%