3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoic acid

• ChemBase ID: 238624
• Molecular Formular: C10H6ClF3O2
• Molecular Mass: 250.6016496
• Monoisotopic Mass: 250.00084177
• SMILES: C(=C\C(=O)O)(\C(F)(F)F)/c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)/C=C(\C(F)(F)F)/c1ccc(cc1)Cl
• InChI: InChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(5-9(15)16)10(12,13)14/h1-5H,(H,15,16)
• InChIKey: JHJWVWGLEWGSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoic acid
• Synonyms: 3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoic acid

Database IDs

• MDL Number: MFCD07368468
• PubChem SID: 164294534
• PubChem CID: 18363333

CALCULATED PROPERTIES

• Acid pKa: 3.6658328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5721416
• LogD (pH = 7.4): 0.08503545
• Log P: 3.4039526
• Molar Refractivity: 53.0792 cm^3
• Polarizability: 19.42984 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.225

Product Information

• Purity: 95%