3,5-difluoropyridine-2,6-diamine

• ChemBase ID: 95054
• Molecular Formular: C5H5F2N3
• Molecular Mass: 145.1101064
• Monoisotopic Mass: 145.04515362
• SMILES: n1c(c(cc(c1N)F)F)N
• Canonical SMILES: Fc1cc(F)c(nc1N)N
• InChI: InChI=1S/C5H5F2N3/c6-2-1-3(7)5(9)10-4(2)8/h1H,(H4,8,9,10)
• InChIKey: GCIUCMRUMOAHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoropyridine-2,6-diamine
• IUPAC Traditional name: 3,5-difluoropyridine-2,6-diamine
• Synonyms: 2,6-Diamino-3,5-difluoropyridine; 2,6-Diamino-3,5-difluoropyridine; 3,5-Difluoro-2,6-pyridinediamine; 3,5-difluoropyridine-2,6-diamine; 2,6-二氨基-3,5-二氟吡啶; 3,5-二氟-2,6-二氨基吡啶

Database IDs

• CAS Number: 247065-27-8; 247069-27-8
• MDL Number: MFCD03412208
• PubChem SID: 162081705
• PubChem CID: 10176199

CALCULATED PROPERTIES

• Acid pKa: 18.950975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5693984
• LogD (pH = 7.4): 0.57200706
• Log P: 0.57204044
• Molar Refractivity: 34.3617 cm^3
• Polarizability: 11.311248 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-160 °C; 158-162°C; 172°C

Safety Information

• Storage Warning: Very Toxic/Irritant
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 24/25-36/37/38; 36
• Safety Statements: 26; 26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H315-H319-H335; H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H5F2N3

DETAILS

Sigma Aldrich - 697087

Packaging
1 g in glass bottle