3-[3-(trifluoromethyl)phenyl]but-2-enoic acid

• ChemBase ID: 283300
• Molecular Formular: C11H9F3O2
• Molecular Mass: 230.1831696
• Monoisotopic Mass: 230.05546419
• SMILES: C(c1cc(/C(=C/C(=O)O)/C)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)/C=C(/c1cccc(c1)C(F)(F)F)\C
• InChI: InChI=1S/C11H9F3O2/c1-7(5-10(15)16)8-3-2-4-9(6-8)11(12,13)14/h2-6H,1H3,(H,15,16)
• InChIKey: ZDEDBZWATWFBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]but-2-enoic acid
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]but-2-enoic acid
• Synonyms: 3-[3-(trifluoromethyl)phenyl]but-2-enoic acid

Database IDs

• MDL Number: MFCD11172815
• PubChem SID: 180668831
• PubChem CID: 15405239

CALCULATED PROPERTIES

• Acid pKa: 4.1691055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9653627
• LogD (pH = 7.4): 0.2590915
• Log P: 3.3133295
• Molar Refractivity: 53.3156 cm^3
• Polarizability: 19.220024 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.521

Product Information

• Purity: 95%