2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 29886
• Molecular Formular: C7H8ClF3N2
• Molecular Mass: 212.6000296
• Monoisotopic Mass: 212.03281061
• SMILES: NC(C(F)(F)F)c1cnccc1.Cl
• Canonical SMILES: NC(C(F)(F)F)c1cccnc1.Cl
• InChI: InChI=1S/C7H7F3N2.ClH/c8-7(9,10)6(11)5-2-1-3-12-4-5;/h1-4,6H,11H2;1H
• InChIKey: NLDVAGWIUPSGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoro-1-(pyridin-3-yl)ethanamine hydrochloride
• Synonyms: (?-2,2,2-Trifluoro-1-pyridin-3-ylethylamine hydrochloride; 2,2,2-Trifluoro-1-pyridin-3-ylethylamine hydrochloride; 2,2,2-Trifluoro-1-(3-pyridinyl)ethylamine hydrochloride; 2,2,2-Trifluoro-1-(3-pyridyl)ethylamine hydrochloride; 2,2,2-三氟-1-(3-吡啶基)乙胺盐酸盐

Database IDs

• CAS Number: 1138011-22-9
• MDL Number: MFCD06739079
• PubChem SID: 160993193
• PubChem CID: 45594310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.839322
• LogD (pH = 7.4): 0.8954432
• Log P: 0.8962051
• Molar Refractivity: 37.4948 cm^3
• Polarizability: 14.012574 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-104 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 6-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H8ClF3N2

DETAILS

Sigma Aldrich - 714380

Packaging
250 mg in glass bottle