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

• ChemBase ID: 54160
• Molecular Formular: C9H8FN5
• Molecular Mass: 205.1917232
• Monoisotopic Mass: 205.0763735
• SMILES: n1c(nc(nc1N)c1ccccc1F)N
• Canonical SMILES: Nc1nc(N)nc(n1)c1ccccc1F
• InChI: InChI=1S/C9H8FN5/c10-6-4-2-1-3-5(6)7-13-8(11)15-9(12)14-7/h1-4H,(H4,11,12,13,14,15)
• InChIKey: PWZNTESZSJQVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: 6-(2-Fluorophenyl)-[1,3,5]triazine-2,4-diamine; 2,4-Diamino-6-(2-fluorophenyl)-1,3,5-triazine; 2,4-Diamino-6-(2-fluorophenyl)-1,3,5-triazine; 2,4-二氨基-6-(2-氟苯基)-1,3,5-三嗪

Database IDs

• CAS Number: 30530-42-8; 30530-42-5
• MDL Number: MFCD04973088
• PubChem SID: 24881687; 162058923
• PubChem CID: 2782763

CALCULATED PROPERTIES

• Acid pKa: 15.54275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8482516
• LogD (pH = 7.4): 1.9896297
• Log P: 1.9917711
• Molar Refractivity: 67.4419 cm^3
• Polarizability: 19.901684 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-247 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95%+; 97%
• Empirical Formula (Hill Notation): C9H8FN5