isothiocyanatotrimethylsilane

• ChemBase ID: 145870
• Molecular Formular: C4H9NSSi
• Molecular Mass: 131.27146
• Monoisotopic Mass: 131.02249683
• SMILES: C[Si](C)(C)N=C=S
• Canonical SMILES: S=C=N[Si](C)(C)C
• InChI: InChI=1S/C4H9NSSi/c1-7(2,3)5-4-6/h1-3H3
• InChIKey: XLTUPERVRFLGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isothiocyanatotrimethylsilane
• IUPAC Traditional name: isothiocyanatotrimethylsilane
• Synonyms: Isothiocyanatotrimethylsilane; (Trimethylsilyl)isothiocyanate; Trimethylsilyl isothiocyanate; 三甲硅烷基异氰酸酯; 异硫氰酸三甲基硅酯; 三甲硅烷基异氰酸酯

Database IDs

• CAS Number: 2290-65-5
• EC Number: 218-929-7
• MDL Number: MFCD00004797
• Beilstein Number: 1745262
• PubChem SID: 162240070; 24853836
• PubChem CID: 75297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6453
• LogD (pH = 7.4): 2.6453
• Log P: 2.6453
• Molar Refractivity: 32.9727 cm^3
• Polarizability: 14.907246 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -32.8 °C(lit.); -33°C
• Boiling Point: 143 °C(lit.); 143-144°C
• Flash Point: 29 °C; 29°C(84°F); 84.2 °F
• Density: 0.931 g/mL at 25 °C(lit.); 0.932
• Refractive Index: 1.4820; n20/D 1.482(lit.)
• Vapor Density: >1 (vs air)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: 1992; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-23/24/25-36/37/38-42; 10-23/25-36/37/38
• Safety Statements: 23-26-36/37-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H315-H319-H331-H334-H335; H301-H331-H315-H319-H335-H226
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: 94%; 99%
• Linear Formula: (CH3)3SiNCS

DETAILS

Sigma Aldrich - 230766

Packaging
10, 50 g in glass bottle

REFERENCES

• Protected form of "HNCS".