3-fluoro-4-(trifluoromethyl)pyridine-2,6-diamine

• ChemBase ID: 18913
• Molecular Formular: C6H5F4N3
• Molecular Mass: 195.1176128
• Monoisotopic Mass: 195.04196006
• SMILES: c1(c(c(cc(n1)N)C(F)(F)F)F)N
• Canonical SMILES: Nc1nc(N)c(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C6H5F4N3/c7-4-2(6(8,9)10)1-3(11)13-5(4)12/h1H,(H4,11,12,13)
• InChIKey: PDGRIBPWQHTDEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethyl)pyridine-2,6-diamine
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethyl)pyridine-2,6-diamine
• Synonyms: 2,6-Diamino-3-fluoro-4-(trifluoromethyl)pyridine; 2,6-Diamino-3-fluoro-4-(trifluoromethyl)pyridine; 2,6-二氨基-3-氟-4-(三氟甲基)吡啶

Database IDs

• CAS Number: 737000-87-2
• EC Number: 000-000-0
• MDL Number: MFCD04038327; MFCD08687525
• PubChem SID: 160982220
• PubChem CID: 7578202

CALCULATED PROPERTIES

• Acid pKa: 18.310732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9780591
• LogD (pH = 7.4): 1.3009619
• Log P: 1.307187
• Molar Refractivity: 40.119 cm^3
• Polarizability: 13.033877 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-71°C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%