2-(prop-2-en-1-yloxy)-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 278109
• Molecular Formular: C11H9F3O3
• Molecular Mass: 246.1825696
• Monoisotopic Mass: 246.05037881
• SMILES: c1(cc(C(F)(F)F)ccc1OCC=C)C(=O)O
• Canonical SMILES: C=CCOc1ccc(cc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C11H9F3O3/c1-2-5-17-9-4-3-7(11(12,13)14)6-8(9)10(15)16/h2-4,6H,1,5H2,(H,15,16)
• InChIKey: KSPBLJDCELRAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yloxy)-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-(prop-2-en-1-yloxy)-5-(trifluoromethyl)benzoic acid
• Synonyms: 2-(prop-2-en-1-yloxy)-5-(trifluoromethyl)benzoic acid

Database IDs

• MDL Number: MFCD17524447
• PubChem SID: 164334019
• PubChem CID: 53621489

CALCULATED PROPERTIES

• Acid pKa: 3.5551093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1436207
• LogD (pH = 7.4): -0.27592766
• Log P: 3.0822558
• Molar Refractivity: 54.9138 cm^3
• Polarizability: 19.903185 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 3.404

Product Information

• Purity: 95%