isothiocyanatomethane

• ChemBase ID: 123031
• Molecular Formular: C2H3NS
• Molecular Mass: 73.11692
• Monoisotopic Mass: 72.9986201
• SMILES: C(=S)=NC
• Canonical SMILES: CN=C=S
• InChI: InChI=1S/C2H3NS/c1-3-2-4/h1H3
• InChIKey: LGDSHSYDSCRFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isothiocyanatomethane
• IUPAC Traditional name: methyl isothiocyanate
• Synonyms: Methyl isothiocyanate; isothiocyanatomethane; MITC; Methyl isothiocyanate; 异硫氰酸甲酯

Database IDs

• CAS Number: 556-61-6
• EC Number: 209-132-5
• MDL Number: MFCD00004818
• Beilstein Number: 605319
• Merck Index: 146092
• PubChem SID: 162217384; 24847115; 24885356; 24869081
• PubChem CID: 11167
• CHEMBL: 396000
• Chemspider ID: 10694
• FEMA ID: 4426
• KEGG ID: C18587
• Wikipedia Title: Methyl_isothiocyanate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.06965
• LogD (pH = 7.4): 1.06965
• Log P: 1.06965
• Molar Refractivity: 21.3291 cm^3
• Polarizability: 8.295552 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 8.2g/L in water
• Apperance: colourless solid
• Melting Point: 30-34 °C(lit.); 31°C; 31-36°C; 33-36 °C; 34-36 °C
• Boiling Point: 117°C; 117-118 °C(lit.); 117-118°C
• Flash Point: 30 °C; 30°C(86°F); 86 °F
• Density: 1.069; 1.069 g/cm3 at 25 °C(lit.); 1.07 g cm^–3
• Vapor Pressure: 21 mmHg ( 20 °C)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: PA9625000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2477; UN2477
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 23/25-34-43-50/53
• Safety Statements: 36/37-38-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• NFPA704:
  

  1

  3

  1
• GHS Hazard statements: H301-H310-H314-H317-H330-H410; H301-H331-H317-H314-H400-H410
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P302 + P350; P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges; 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 2477 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); 97%; 98%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: CH3NCS

DETAILS

Sigma Aldrich - 112771

Application
For amino acid sequence analysis.
Packaging
100, 500 g in Sure/Seal™
5 g in glass bottle

Sigma Aldrich - W442600

Packaging
1 kg in glass bottle
1 sample in glass bottle

Sigma Aldrich - 45576

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

• For general reactions of isothiocyanates, see Appendix 3.
• Amino acids are converted by this reagent into 2-thionoimidazolidin-4-ones, useful in protein analysis: Tetrahedron, 26, 5479 (1970); Anal. Lett., 359 (1970).
• Reaction with thioamides, e.g. 2-Cyanothioacetamide, A15436 and sulfur leads to thiazoline-2-thiones: J. Prakt. Chem., 332, 223 (1990):