1-sodio-1H-imidazole

• ChemBase ID: 149423
• Molecular Formular: C3H3N2Na
• Molecular Mass: 90.05909
• Monoisotopic Mass: 90.01939239
• SMILES: c1cn(cn1)[Na]
• Canonical SMILES: [Na]n1cncc1
• InChI: InChI=1S/C3H3N2.Na/c1-2-5-3-4-1;/h1-3H;/q-1;+1
• InChIKey: ITAWMPSVROAMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-sodio-1H-imidazole
• IUPAC Traditional name: 1-sodioimidazole
• Synonyms: Sodium imidazolide; Imidazolylsodium; Imidazole sodium derivative; 咪唑钠; 咪唑 钠衍生物

Database IDs

• CAS Number: 5587-42-8
• EC Number: 226-988-5
• MDL Number: MFCD00064314
• Beilstein Number: 3569312
• PubChem SID: 162243588; 24851839
• PubChem CID: 4605971

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.7961907
• LogD (pH = 7.4): -2.3449986
• Log P: -1.9519
• Molar Refractivity: 19.6235 cm^3
• Polarizability: 8.803726 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C3H3N2Na

DETAILS

Sigma Aldrich - 197637

Packaging
10, 50 g in glass bottle