(2E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoic acid

• ChemBase ID: 9286
• Molecular Formular: C6HF9O2
• Molecular Mass: 276.0565688
• Monoisotopic Mass: 275.98328325
• SMILES: C(C(/C(=C(/C(=O)O)\F)/F)(F)C(F)(F)F)(F)(F)F
• Canonical SMILES: OC(=O)/C(=C(/C(C(F)(F)F)(C(F)(F)F)F)\F)/F
• InChI: InChI=1S/C6HF9O2/c7-1(3(16)17)2(8)4(9,5(10,11)12)6(13,14)15/h(H,16,17)/b2-1+
• InChIKey: TWDHAMRDYDLSPH-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoic acid; 2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoic acid
• IUPAC Traditional name: (2E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoic acid; 2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoic acid
• Synonyms: 4-(Trifluoromethyl)hexafluoropent-2-enoic acid; Perfluoro(4-methyl-2-pentenoic acid); Nonafluoro(4-methylpent-2-enoic acid); Hexafluoro-4-(trifluoromethyl)pent-2-enoic acid 97%; 全氟(4-甲基-2-戊酸)

Database IDs

• CAS Number: 103229-89-6
• MDL Number: MFCD09998172; MFCD00153286
• PubChem SID: 160972593
• PubChem CID: 2775067

CALCULATED PROPERTIES

• Acid pKa: 0.41124925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3909911
• LogD (pH = 7.4): -1.4026557
• Log P: 2.126661
• Molar Refractivity: 33.8382 cm^3
• Polarizability: 12.304556 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173-174°C; 173-174°C

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%