2,2,2-trifluoro-N-(3-hydroxypropyl)acetamide

• ChemBase ID: 152532
• Molecular Formular: C5H8F3NO2
• Molecular Mass: 171.1177296
• Monoisotopic Mass: 171.05071316
• SMILES: C(CNC(=O)C(F)(F)F)CO
• Canonical SMILES: OCCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C5H8F3NO2/c6-5(7,8)4(11)9-2-1-3-10/h10H,1-3H2,(H,9,11)
• InChIKey: LOTWHTFZRDJSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(3-hydroxypropyl)acetamide
• Synonyms: 3-(Trifluoroacetamido)-1-propanol; N-(3-Hydroxypropyl)trifluoroacetamide; 3-(三氟乙酰氨基)-1-丙醇; N-(3-羟丙基)三氟乙酰胺

Database IDs

• CAS Number: 78008-15-8
• MDL Number: MFCD01328307
• Beilstein Number: 4969338
• PubChem SID: 162246677; 24889522
• PubChem CID: 1987732

CALCULATED PROPERTIES

• Acid pKa: 5.886356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.43401134
• LogD (pH = 7.4): -1.1571136
• Log P: -0.3044259
• Molar Refractivity: 31.5305 cm^3
• Polarizability: 11.570252 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-121 °C/0.03 mmHg(lit.)
• Density: 1.355 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.406

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): C5H8F3NO2

DETAILS

Sigma Aldrich - 91682

Other Notes
N-Protected 3-aminopropanol1
Packaging
1 mL in glass bottle