6-(3-fluorophenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 100775
• Molecular Formular: C9H8FN5
• Molecular Mass: 205.1917232
• Monoisotopic Mass: 205.0763735
• SMILES: n1c(nc(nc1N)N)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)c1nc(N)nc(n1)N
• InChI: InChI=1S/C9H8FN5/c10-6-3-1-2-5(4-6)7-13-8(11)15-9(12)14-7/h1-4H,(H4,11,12,13,14,15)
• InChIKey: OHGKSRVADPIOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 3'-fluorobenzoguanamine
• Synonyms: 2,4-Diamino-6-(3-fluorophenyl)-1,3,5-triazine; 2,4-Diamino-6-(3-fluorophenyl)-1,3,5-triazine; 2,4-氨基-6-(3-氟苯基)-1,3,5-三嗪

Database IDs

• CAS Number: 30530-43-9
• MDL Number: MFCD06200694
• PubChem SID: 162087452; 24881696
• PubChem CID: 12852432

CALCULATED PROPERTIES

• Acid pKa: 15.613597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4496996
• LogD (pH = 7.4): 1.9781952
• Log P: 1.9917711
• Molar Refractivity: 67.4419 cm^3
• Polarizability: 19.896294 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-254 °C(lit.); 250-254°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8FN5

DETAILS

Sigma Aldrich - 597457

Packaging
1 g in glass bottle