4,5,6-trifluoropyrimidine

• ChemBase ID: 13749
• Molecular Formular: C4HF3N2
• Molecular Mass: 134.0593496
• Monoisotopic Mass: 134.0091827
• SMILES: c1(c(ncnc1F)F)F
• Canonical SMILES: Fc1c(F)ncnc1F
• InChI: InChI=1S/C4HF3N2/c5-2-3(6)8-1-9-4(2)7/h1H
• InChIKey: AQKOJKCYBNUFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trifluoropyrimidine
• IUPAC Traditional name: 4,5,6-trifluoropyrimidine
• Synonyms: 4,5,6-Trifluoropyrimidine; 4,5,6-Trifluoropyrimidine; 4,5,6-三氟嘧啶

Database IDs

• CAS Number: 17573-78-3
• MDL Number: MFCD05662363
• PubChem SID: 160977056
• PubChem CID: 3572764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2657026
• LogD (pH = 7.4): 1.2657026
• Log P: 1.2657026
• Molar Refractivity: 25.4009 cm^3
• Polarizability: 8.174013 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-85°C; 83-85°C/760mm; 83-85°C
• Flash Point: >85°C(185°F); 208.4 °F; 98 °C
• Density: 1.4609; 1.4609 at 25 °C
• Refractive Index: 1.4080; n20/D 1.4087

Safety Information

• Storage Warning: FLAMMABLE; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C4HF3N2

DETAILS

Sigma Aldrich - 684643

Packaging
250 mg in glass bottle