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

• ChemBase ID: 99152
• Molecular Formular: C10H8F3N5
• Molecular Mass: 255.1992296
• Monoisotopic Mass: 255.07317994
• SMILES: n1c(nc(nc1c1cccc(c1)C(F)(F)F)N)N
• Canonical SMILES: Nc1nc(N)nc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N5/c11-10(12,13)6-3-1-2-5(4-6)7-16-8(14)18-9(15)17-7/h1-4H,(H4,14,15,16,17,18)
• InChIKey: YMIFDDZCSSDQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30508-78-2
• MDL Number: MFCD00268708
• PubChem SID: 24881000; 162085444
• PubChem CID: 2782201

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.620446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1309252
• LogD (pH = 7.4): 2.7072172
• Log P: 2.7231243
• Molar Refractivity: 73.1992 cm^3
• Polarizability: 21.39108 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 207-211 °C(lit.); 207-211°C
• Boiling Point: 333-334 °C(lit.); 333-334°C

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 25-36/37/38
• Safety Statements: 20-26-36/37-45-60; 26-36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H8F3N5

DETAILS

Sigma Aldrich - 579580

Packaging
1 g in glass bottle