(methylsulfanyl)carbonitrile

• ChemBase ID: 128343
• Molecular Formular: C2H3NS
• Molecular Mass: 73.11692
• Monoisotopic Mass: 72.9986201
• SMILES: N#CSC
• Canonical SMILES: CSC#N
• InChI: InChI=1S/C2H3NS/c1-4-2-3/h1H3
• InChIKey: VYHVQEYOFIYNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methylsulfanyl)carbonitrile
• IUPAC Systematic name: methyl thiocyanate
• IUPAC Traditional name: methyl thiocyanate
• Synonyms: Methyl thiocyanate; Thiocyanic acid methyl ester; Methylrhodanid; methylrhodanate; Methylthiokyanat; Thiocyanomethane; Methyl rhodanide; Methyl thiocyanate; thiocyanato-methan; methylsulfocyanate; Methylsalfocyanate; Methyl thiocyanate; 硫氰酸甲基酯; 硫氰酸甲酯

Database IDs

• CAS Number: 556-64-9
• EC Number: 209-134-6
• MDL Number: MFCD00001830
• PubChem SID: 162222651
• PubChem CID: 11168
• Chemspider ID: 10695
• MeSH Name: C047435
• Wikipedia Title: Methyl_thiocyanate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8927621
• LogD (pH = 7.4): 0.8927621
• Log P: 0.8927621
• Molar Refractivity: 19.9982 cm^3
• Polarizability: 7.3667865 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Miscible in Diethyl ether; Slightly soluble in water
• Apperance: Colourless liquid
• Melting Point: -51 °C
• Boiling Point: 132 °C (101.3 kP)
• Flash Point: 110 °F; 38°C; 43 °C
• Density: 1.052 g/mL at 25 °C(lit.); 1.074 g/cm^3
• Refractive Index: n20/D 1.469(lit.)

Safety Information

• RTECS: XL1575000
• European Hazard Symbols: Toxic (T)
• UN Number: 2929
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-23/24/25-36/37; R10, R23/24/25
• Safety Statements: 26-27-36/37/39-45; S16, S26, S27, S28
• NFPA704:
  

  3

  3

  0
• RID/ADR: UN 2929 6.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH3SCN

DETAILS

Sigma Aldrich - 722197

Packaging
25 g in glass bottle