3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 99581
• Molecular Formular: C10H6F4O2
• Molecular Mass: 234.1470528
• Monoisotopic Mass: 234.03039231
• SMILES: OC(=O)/C=C/c1c(cccc1C(F)(F)F)F
• Canonical SMILES: OC(=O)/C=C/c1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C10H6F4O2/c11-8-3-1-2-7(10(12,13)14)6(8)4-5-9(15)16/h1-5H,(H,15,16)
• InChIKey: WQIPGCDNCZRHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: 2-Fluoro-6-(trifluoromethyl)cinnamic acid

Database IDs

• MDL Number: MFCD00236294
• PubChem SID: 162085844
• PubChem CID: 5708495

CALCULATED PROPERTIES

• Acid pKa: 3.6124053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2732474
• LogD (pH = 7.4): -0.18203352
• Log P: 3.1566367
• Molar Refractivity: 49.25 cm^3
• Polarizability: 17.326292 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant