5-chloro-2,4,6-trifluoropyrimidine

• ChemBase ID: 11756
• Molecular Formular: C4ClF3N2
• Molecular Mass: 168.5044096
• Monoisotopic Mass: 167.97021035
• SMILES: c1(F)nc(F)c(Cl)c(F)n1
• Canonical SMILES: Fc1nc(F)c(c(n1)F)Cl
• InChI: InChI=1S/C4ClF3N2/c5-1-2(6)9-4(8)10-3(1)7
• InChIKey: GOYNRDSJTYLXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4,6-trifluoropyrimidine
• IUPAC Traditional name: 5-chloro-2,4,6-trifluoropyrimidine
• Synonyms: 5-Chloro-2,4,6-trifluoropyrimidine; 5-Chloro-2,4,6-trifluoropyrimidine; 5-氯-2,4,6-三氟嘧啶

Database IDs

• CAS Number: 697-83-6
• EC Number: 211-807-4
• MDL Number: MFCD00191933
• Beilstein Number: 610168
• PubChem SID: 24864189; 160975063; 24856090
• PubChem CID: 69679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3480065
• LogD (pH = 7.4): 2.3480065
• Log P: 2.3480065
• Molar Refractivity: 30.8529 cm^3
• Polarizability: 10.264206 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116 °C(lit.); 116°C
• Flash Point: >110°C; 110 °C; 230 °F
• Density: 1.626; 1.626 g/mL at 25 °C(lit.)
• Refractive Index: 1.439; 1.4390; n20/D 1.439; n20/D 1.439(lit.)

Safety Information

• Storage Warning: Irritant; IRRITANT, MOISTURE SENSITIVE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C4ClF3N2

DETAILS

Sigma Aldrich - 387800

Packaging
1, 5 g in glass bottle