3-chloro-2,5,6-trifluoropyridin-4-amine

• ChemBase ID: 32572
• Molecular Formular: C5H2ClF3N2
• Molecular Mass: 182.5309896
• Monoisotopic Mass: 181.98586041
• SMILES: c1(c(c(c(c(n1)F)F)N)Cl)F
• Canonical SMILES: Fc1c(F)nc(c(c1N)Cl)F
• InChI: InChI=1S/C5H2ClF3N2/c6-1-3(10)2(7)5(9)11-4(1)8/h(H2,10,11)
• InChIKey: IJGMBUFHHBUVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,5,6-trifluoropyridin-4-amine
• IUPAC Traditional name: 3-chloro-2,5,6-trifluoropyridin-4-amine
• Synonyms: 4-Amino-3-chloro-2,5,6-trifluoropyridine; 4-Amino-3-chloro-2,5,6-trifluoropyridine; 4-氨基-3-氯-2,5,6-三氟吡啶

Database IDs

• CAS Number: 2693-57-4
• MDL Number: MFCD00010856
• PubChem SID: 160995879; 24857846
• PubChem CID: 3488144

CALCULATED PROPERTIES

• Acid pKa: 18.637997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7466593
• LogD (pH = 7.4): 1.7466593
• Log P: 1.7466593
• Molar Refractivity: 36.0849 cm^3
• Polarizability: 12.117098 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-121 °C(lit.); 120-121°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C5H2ClF3N2

DETAILS

Sigma Aldrich - 296252

Packaging
5 g in glass bottle