sodium cyanomethanecarbonimidoyl cyanide

• ChemBase ID: 134484
• Molecular Formular: C3N3NaO
• Molecular Mass: 117.04137
• Monoisotopic Mass: 116.99390592
• SMILES: C(#N)C(=N[O-])C#N.[Na+]
• Canonical SMILES: [O-]N=C(C#N)C#N.[Na+]
• InChI: InChI=1S/C3HN3O.Na/c4-1-3(2-5)6-7;/h7H;/q;+1/p-1
• InChIKey: HDRWIIXCQITYDE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium cyanomethanecarbonimidoyl cyanide
• IUPAC Traditional name: sodium NC-C(=NH)-CN
• Synonyms: Carbonyl cyanide oxime sodium salt; Mesoxalonitrile-oxime sodium salt; (Hydroxyimino)malononitrile sodium salt; Mesoxalonitrile-oxime 钠盐; 碳酰氰肟 钠盐; (羟基亚氨基)丙二腈 钠盐

Database IDs

• CAS Number: 19166-62-2
• MDL Number: MFCD00274540
• Beilstein Number: 5150724
• PubChem SID: 162228760; 24879323
• PubChem CID: 23666895

CALCULATED PROPERTIES

• Acid pKa: 1.1662312
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8874819
• LogD (pH = 7.4): -1.8921598
• Log P: 0.48417896
• Molar Refractivity: 20.4432 cm^3
• Polarizability: 7.184625 Å^3
• Polar Surface Area: 83.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284-291 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT)
• Empirical Formula (Hill Notation): C3N3NaO