6-(trifluoromethyl)pyridin-3-amine

• ChemBase ID: 10163
• Molecular Formular: C6H5F3N2
• Molecular Mass: 162.1125096
• Monoisotopic Mass: 162.04048283
• SMILES: c1c(ncc(c1)N)C(F)(F)F
• Canonical SMILES: Nc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2
• InChIKey: IBOZOWZSXZNIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridin-3-amine
• IUPAC Traditional name: 6-(trifluoromethyl)pyridin-3-amine
• Synonyms: 6-(trifluoromethyl)pyridin-3-amine; 5-Amino-2-(trifluoromethyl)pyridine; 5-Amino-2-(trifluoromethyl)pyridine; 3-Amino-6-(trifluoromethyl)pyridine; 6-(Trifluoromethyl)pyridin-3-amine; 5-Amino-2-(trifluoromethyl)pyridine 98%; 5-氨基-2-(三氟甲基)吡啶

Database IDs

• CAS Number: 106877-33-2
• MDL Number: MFCD01862656
• PubChem SID: 160973470; 24883079
• PubChem CID: 2737744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1901915
• LogD (pH = 7.4): 1.1903443
• Log P: 1.1903462
• Molar Refractivity: 34.2032 cm^3
• Polarizability: 11.8987255 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 43°C; 39-40°C; 39-43 °C(lit.); 39-43°C
• Boiling Point: 92-94°C/0.01mm
• Flash Point: >110 °C; >110°C; >230 °F
• Hydrophobicity(logP): 1.417

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/38-43
• Safety Statements: 26-36/37-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H317-H319
• GHS Precautionary statements: P264-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C6H5F3N2

DETAILS

Sigma Aldrich - 640107

Application
Employed in a covenient, one-pot, synthesis of azaindoles.1
Packaging
1, 5 g in glass bottle