3-(trifluoromethyl)pyridin-4-amine

• ChemBase ID: 10301
• Molecular Formular: C6H5F3N2
• Molecular Mass: 162.1125096
• Monoisotopic Mass: 162.04048283
• SMILES: c1cncc(c1N)C(F)(F)F
• Canonical SMILES: Nc1ccncc1C(F)(F)F
• InChI: InChI=1S/C6H5F3N2/c7-6(8,9)4-3-11-2-1-5(4)10/h1-3H,(H2,10,11)
• InChIKey: DYAGVPKVELUYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pyridin-4-amine
• IUPAC Traditional name: 3-(trifluoromethyl)pyridin-4-amine
• Synonyms: 3-Trifluoromethyl-4-pyridinamine; 4-Amino-3-(trifluoromethyl)pyridine; 4-Amino-3-(trifluoromethyl)pyridine; 4-氨基-3-(三氟甲基)吡啶

Database IDs

• CAS Number: 387824-61-5
• EC Number: 000-000-0
• MDL Number: MFCD02183554
• PubChem SID: 160973608; 24884501
• PubChem CID: 2782810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1693013
• LogD (pH = 7.4): 0.25310186
• Log P: 0.80449593
• Molar Refractivity: 34.5752 cm^3
• Polarizability: 11.892672 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-102°C; 98-102 °C; 98-102°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 21-25-36/37/38; 25-36/37/38-43
• Safety Statements: 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H317-H319-H335; H301-H312-H315-H319-H335
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C6H5F3N2

DETAILS

Sigma Aldrich - 661090

Packaging
100, 500 mg in glass bottle