2-(trifluoromethyl)pyridin-3-amine

• ChemBase ID: 140454
• Molecular Formular: C6H5F3N2
• Molecular Mass: 162.1125096
• Monoisotopic Mass: 162.04048283
• SMILES: c1cc(c(nc1)C(F)(F)F)N
• Canonical SMILES: Nc1cccnc1C(F)(F)F
• InChI: InChI=1S/C6H5F3N2/c7-6(8,9)5-4(10)2-1-3-11-5/h1-3H,10H2
• InChIKey: XZKZVCLLDKWOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyridin-3-amine
• IUPAC Traditional name: 2-(trifluoromethyl)pyridin-3-amine
• Synonyms: 2-(Trifluoromethyl)pyridin-3-amine; 2-(Trifluoromethyl)-3-aminopyridine; 2-TRIFLUOROMETHYL-3-AMINOPYRIDINE; 2-三氟甲基-3-氨基吡啶

Database IDs

• CAS Number: 106877-32-1
• MDL Number: MFCD09753488
• PubChem SID: 162234698
• PubChem CID: 10419487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1902394
• LogD (pH = 7.4): 1.1903449
• Log P: 1.1903462
• Molar Refractivity: 34.2032 cm^3
• Polarizability: 11.899565 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-43
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H317-H319-H335
• GHS Precautionary statements: P261-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+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5F3N2

DETAILS

Sigma Aldrich - 686972

Packaging
1 g in glass bottle
250 mg in glass bottle