sodium carbothioylazanide

• ChemBase ID: 106059
• Molecular Formular: CNNaS
• Molecular Mass: 81.07217
• Monoisotopic Mass: 80.96491429
• SMILES: [Na+].[N-]=C=S
• Canonical SMILES: [N-]=C=S.[Na+]
• InChI: InChI=1S/CNS.Na/c2-1-3;/q-1;+1
• InChIKey: RROSXLCQOOGZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium carbothioylazanide
• IUPAC Traditional name: potassium carbothioylazanide
• Synonyms: SODIUM THIOCYANATE ACS REAGENT GRADE

Database IDs

• CAS Number: 540-72-7
• EC Number: 208-754-4
• PubChem SID: 162087272
• PubChem CID: 10953423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.84597397
• LogD (pH = 7.4): 0.84597397
• Log P: 0.84597397
• Molar Refractivity: 14.3753 cm^3
• Polarizability: 6.057175 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310 °C
• Density: 1.726 g/cm^3 at 20 °C
• Vapor Pressure: < 1 hPa at 20 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: XL2275000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22-36/37/38
• Safety Statements: S:25-26-36/37/39

Product Information

• Purity: ≥98%
• Grade: ACS; REAGENT

DETAILS

MP Biomedicals - 02198771

Purity: >98%