6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

• ChemBase ID: 99160
• Molecular Formular: C10H8F3N5
• Molecular Mass: 255.1992296
• Monoisotopic Mass: 255.07317994
• SMILES: n1c(nc(nc1c1ccc(cc1)C(F)(F)F)N)N
• Canonical SMILES: FC(c1ccc(cc1)c1nc(N)nc(n1)N)(F)F
• InChI: InChI=1S/C10H8F3N5/c11-10(12,13)6-3-1-5(2-4-6)7-16-8(14)18-9(15)17-7/h1-4H,(H4,14,15,16,17,18)
• InChIKey: BJDQOYKKFRUFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• Synonyms: 2,4-Diamino-6-[(4-(trifluoromethyl)phenyl)]-1,3,5-triazine; 2,4-Diamino-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine; 2,4-二氨基-6-[4-(三氟甲基)苯基]-1,3,5-三嗪

Database IDs

• CAS Number: 186834-97-9
• MDL Number: MFCD00268940
• PubChem SID: 24881013; 162085452
• PubChem CID: 2782215

CALCULATED PROPERTIES

• Acid pKa: 15.62318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.100805
• LogD (pH = 7.4): 2.7056825
• Log P: 2.7231243
• Molar Refractivity: 73.1992 cm^3
• Polarizability: 21.390162 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-241 °C(lit.); 239-241°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H8F3N5

DETAILS

Sigma Aldrich - 579807

Packaging
1 g in glass bottle