3-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 22244
• Molecular Formular: C6H5F3N2
• Molecular Mass: 162.1125096
• Monoisotopic Mass: 162.04048283
• SMILES: c1(c(cccn1)C(F)(F)F)N
• Canonical SMILES: Nc1ncccc1C(F)(F)F
• InChI: InChI=1S/C6H5F3N2/c7-6(8,9)4-2-1-3-11-5(4)10/h1-3H,(H2,10,11)
• InChIKey: YWOWJQMFMXHLQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-(Trifluoromethyl)-2-pyridinamine; 2-Amino-3-(trifluoromethyl)pyridine; 2-Amino-3-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 183610-70-0
• MDL Number: MFCD04972538
• PubChem SID: 160985551
• PubChem CID: 2760920

CALCULATED PROPERTIES

• Acid pKa: 19.779646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90496075
• LogD (pH = 7.4): 1.3866737
• Log P: 1.3989534
• Molar Refractivity: 34.8887 cm^3
• Polarizability: 11.896307 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-71 °C; 70-72°C; 70-72°C

Safety Information

• Storage Warning: Irritant; IRRITANT, TOXIC
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21-25-36/37/38; 25-36-43
• Safety Statements: 26-36/37-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H335; H301-H317-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H5F3N2

DETAILS

Sigma Aldrich - 728683

Packaging
1 g in glass bottle