2-isothiocyanato-2-methylpropane

• ChemBase ID: 124685
• Molecular Formular: C5H9NS
• Molecular Mass: 115.19666
• Monoisotopic Mass: 115.04557029
• SMILES: C(=NC(C)(C)C)=S
• Canonical SMILES: S=C=NC(C)(C)C
• InChI: InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3
• InChIKey: ZFWFRTVIIMTOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-2-methylpropane
• IUPAC Traditional name: 2-isothiocyanato-2-methylpropane
• Synonyms: 2-isothiocyanato-2-methylpropane; tert-Butyl isothiocyanate; 异硫氰酸叔丁酯; 叔丁基异硫氰酸酯

Database IDs

• CAS Number: 590-42-1
• EC Number: 209-682-6
• MDL Number: MFCD00004816
• Beilstein Number: 1361854
• PubChem SID: 162219038; 24855161
• PubChem CID: 11544

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1236098
• LogD (pH = 7.4): 2.1236098
• Log P: 2.1236098
• Molar Refractivity: 35.1347 cm^3
• Polarizability: 13.834396 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10.5-11.5 °C(lit.); 10-12°C
• Boiling Point: 141-145°C; 30-32 °C/10 mmHg(lit.)
• Flash Point: 100.4 °F; 38 °C; 38°C(100°F)
• Density: 0.908; 0.908 g/mL at 25 °C(lit.)
• Refractive Index: 1.4810; n20/D 1.48(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: 2929; UN2929
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 10-23/24/25-34; 10-23/24/25-36/37
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H319-H331-H335; H300-H310-H330-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2929 6.1/PG 2

Product Information

• Purity: 97%; 99%
• Linear Formula: (CH3)3CNCS

DETAILS

Sigma Aldrich - 251852

Packaging
5, 25 g in glass bottle