(2H4)azanium; cyanosulfanide

• ChemBase ID: 138332
• Molecular Formular: CH4N2S
• Molecular Mass: 76.12086
• Monoisotopic Mass: 76.00951914
• SMILES: [NH4+].C(#N)[S-]
• Canonical SMILES: [S-]C#N.[NH4+]
• InChI: InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3
• InChIKey: SOIFLUNRINLCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)azanium; cyanosulfanide
• IUPAC Traditional name: (^2H₄)azanium thiocyanate
• Synonyms: Ammonium-d4 thiocyanate; 硫氰酸铵-d4

Database IDs

• CAS Number: 36700-77-3
• MDL Number: MFCD00191754
• PubChem SID: 162232588; 24864555
• PubChem CID: 16212522

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -3.7525723
• LogD (pH = 7.4): -2.4393091
• Log P: -0.978
• Molar Refractivity: 16.3149 cm^3
• Polarizability: 2.1934314 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-32-52/53
• Safety Statements: 13-36/37-46-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H410
• GHS Precautionary statements: P273-P280-P501
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.

Product Information

• Isotopic Purity: 99 atom % D
• Linear Formula: ND4SCN

DETAILS

Sigma Aldrich - 393975

Packaging
1, 5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.