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

• ChemBase ID: 100772
• Molecular Formular: C9H7F2N5
• Molecular Mass: 223.1821864
• Monoisotopic Mass: 223.06695169
• SMILES: n1c(nc(nc1N)N)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(N)nc(n1)N
• InChI: InChI=1S/C9H7F2N5/c10-5-1-4(2-6(11)3-5)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)
• InChIKey: KZOOJXHXDYIPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: 2,4-Diamino-6-(3,5-difluorophenyl)-1,3,5-triazine; 2,4-Diamino-6-(3,5-difluorophenyl)-1,3,5-triazine; 2,4-二氨基-6-(3,5-二氟苯基)-1,3,5-三嗪

Database IDs

• CAS Number: 870704-12-4
• MDL Number: MFCD04974119
• PubChem SID: 24881731; 162087420
• PubChem CID: 4157760

CALCULATED PROPERTIES

• Acid pKa: 15.603628
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6776854
• LogD (pH = 7.4): 2.1284065
• Log P: 2.1387417
• Molar Refractivity: 67.6583 cm^3
• Polarizability: 19.674097 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7F2N5

DETAILS

Sigma Aldrich - 598003

Packaging
1 g in glass bottle