2-hydrazinyl-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 11985
• Molecular Formular: C5H5F3N4
• Molecular Mass: 178.1152096
• Monoisotopic Mass: 178.04663084
• SMILES: c1c(nc(nc1)NN)C(F)(F)F
• Canonical SMILES: NNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C5H5F3N4/c6-5(7,8)3-1-2-10-4(11-3)12-9/h1-2H,9H2,(H,10,11,12)
• InChIKey: XQCAINVUBSAUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-hydrazinyl-4-(trifluoromethyl)pyrimidine
• Synonyms: 2-Hydrazino-4-(trifluoromethyl)pyrimidine; 2-Hydrazino-4-(trifluoromethyl)pyrimidine; 4-(Trifluoromethyl)pyrimidin-2-ylhydrazine 97%; 2-Hydrazino-4-(trifluoromethyl)pyrimidine; 2-肼基-4-三氟甲基嘧啶

Database IDs

• CAS Number: 197305-97-8
• MDL Number: MFCD00115112
• PubChem SID: 24865523; 160975292
• PubChem CID: 1268079

CALCULATED PROPERTIES

• Acid pKa: 15.090435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3083481
• LogD (pH = 7.4): 1.3746
• Log P: 1.3838629
• Molar Refractivity: 37.9767 cm^3
• Polarizability: 12.574992 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101 °C(lit.); 99-101°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C5H5F3N4

DETAILS

Sigma Aldrich - 410403

Packaging
1 g in glass bottle