2,2,2-trifluoro-N-(5-hydroxypentyl)acetamide

• ChemBase ID: 152572
• Molecular Formular: C7H12F3NO2
• Molecular Mass: 199.1708896
• Monoisotopic Mass: 199.08201329
• SMILES: C(CCNC(=O)C(F)(F)F)CCO
• Canonical SMILES: OCCCCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C7H12F3NO2/c8-7(9,10)6(13)11-4-2-1-3-5-12/h12H,1-5H2,(H,11,13)
• InChIKey: SCHGQSPQAJAJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(5-hydroxypentyl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(5-hydroxypentyl)acetamide
• Synonyms: 5-(Trifluoroacetamido)-1-pentanol; N-(5-Hydroxypentyl)trifluoroacetamide; 5-(三氟乙酰氨基)-1-戊醇

Database IDs

• CAS Number: 128238-44-8
• MDL Number: MFCD01863126
• Beilstein Number: 6644762
• PubChem SID: 162246717; 24889521
• PubChem CID: 4459265

CALCULATED PROPERTIES

• Acid pKa: 6.330515
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6049195
• LogD (pH = 7.4): -0.07860253
• Log P: 0.65750545
• Molar Refractivity: 40.7761 cm^3
• Polarizability: 15.076152 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 109 °C; 228.2 °F
• Density: 1.248 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.420

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C7H12F3NO2

DETAILS

Sigma Aldrich - 91681

Other Notes
Selective mono-O-alkylation is accomplished by N,O-dianion formation prior to alkylation; otherwise, preferential N-alkylation takes place1,2
Packaging
5 mL in glass bottle