2-fluoropyrazine

• ChemBase ID: 93187
• Molecular Formular: C4H3FN2
• Molecular Mass: 98.0784232
• Monoisotopic Mass: 98.02802633
• SMILES: n1cc(ncc1)F
• Canonical SMILES: Fc1cnccn1
• InChI: InChI=1S/C4H3FN2/c5-4-3-6-1-2-7-4/h1-3H
• InChIKey: IJUHIGIZXFLJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoropyrazine
• IUPAC Traditional name: 2-fluoropyrazine
• Synonyms: 2-Fluoro-1,4-diazine; 2-Fluoropyrazine 98%; 2-Fluoropyrazine; Fluoropyrazine; 2-fluoropyrazine

Database IDs

• CAS Number: 4949-13-7
• MDL Number: MFCD03094084
• PubChem SID: 162079872
• PubChem CID: 642835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.07453345
• LogD (pH = 7.4): 0.07453357
• Log P: 0.07453357
• Molar Refractivity: 22.9753 cm^3
• Polarizability: 8.294652 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C
• Flash Point: 21 °C; 21.7°C; 69.8 °F
• Density: 1.213 g/mL at 25 °C
• Refractive Index: n20/D 1.469

Safety Information

• Storage Warning: Highly Flammable/Irritant/Corrosive/Keep Cold/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 10-22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315-H318-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C4H3FN2

DETAILS

Sigma Aldrich - 732052

Packaging
1 g in glass bottle