HuagongsheHuagongshe Chemistry Print Report · For research reference only
tert-Butyl isothiocyanate
2-Isothiocyanato-2-methylpropane · tert-Butyl isothiocyanate 99% · AKOS BC-1285 · T-BUTYL ISOTHIOCYANATE · ert-Butylisothiocyanate · tert-Butyl isothiocyanate · BUTYL ISOTHIOCYANATE, TERT- · tert-Butyl isothiocyate, 99%
Identifiers & Physical Properties
| CAS No. | 590-42-1 |
|---|---|
| Molecular formula | C5H9NS |
| Average molar mass | 115.2 g/mol |
| Monoisotopic mass | 115.04557029 g/mol |
| SMILES | CC(C)(C)N=C=S |
| InChIKey | ZFWFRTVIIMTOLY-UHFFFAOYSA-N |
| PubChem CID | 11544 |
| ChEMBL | CHEMBL1908216 |
| EC No. | 209-682-6 |
| DTXSID | DTXSID9060441 |
Chemical & Physical Properties
| XLogP | 2.6 |
|---|---|
| Topological polar surface area | 44.5 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 95.1 |
| SpringerMaterials Properties | Optical coefficient |
| Melting point | 8-11 °C |
| Boiling point | 141-145 °C |
| Density | 0.908 |
| Refractive index | 1.4795-1.4815 |
| Flash point | 38 °C |
| Storage conditions | Flammables area |
| Physical state | liquid |
| Specific gravity | 0.915 (20/4℃) |
| Solubility | Reacts with water. |
| Sensitivity | Moisture Sensitive |
| BRN | 1361854 |
| InChI | InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3 |
| InChIKey | ZFWFRTVIIMTOLY-UHFFFAOYSA-N |
| SMILES | CC(N=C=S)(C)C |
| CAS DataBase Reference | 590-42-1(CAS DataBase Reference) |
| EPA Substance Registry System | Propane, 2-isothiocyanato-2-methyl- (590-42-1) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS02,GHS06 |
| Signal word | Danger |
| GHS hazard statements | H226-H301+H311+H331-H319-H335 |
| GHS precautionary statements | P210-P280-P301+P310-P303+P361+P353-P304+P340+P311-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | T |
| Risk statements (R) | 34-23/24/25-10-36/37 |
| Safety statements (S) | 45-38-36/37/39-28A-26-16-27 |
| UN transport number | 2929 |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Hazard class | 6.1Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3STOT SE 3 |
| Packing group | II |
| Customs code | 2930909899 |
| Storage class | 3 - Flammable liquids |
| Limited quantities | 100ml (liquid) or 0.5 Kg (solid) |
| Excepted quantities | Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml) |
Safety & Regulations
| GHS classification | DangerH226 (97.8%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (97.8%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| UN transport number | 2929 |
| Customs code | 2930909899 |
| Risk statements (R) | 34-23/24/25-10-36/37 |
| Signal word | Danger |
| GHS pictogram | GHS02,GHS06 |
| Hazard symbols | T |
| Safety statements (S) | 45-38-36/37/39-28A-26-16-27 |
| Hazard class | 6.1Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3STOT SE 3 |
| Storage class | 3 - Flammable liquids |
| Packing group | II |
| Target organs | Respiratory system |
| GHS hazard statements | H226-H301+H311+H331-H319-H335 |
| Limited quantities | 100ml (liquid) or 0.5 Kg (solid) |
| Excepted quantities | Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml) |
| GHS precautionary statements | P210-P280-P301+P310-P303+P361+P353-P304+P340+P311-P305+P351+P338 |
Applications & Uses
Uses
tert-Butyl isothiocyanate is a tool for the modification of the pore sizes on the top layer of heterostructured surface mounted metal-organic frameworks.
General Description
Adsorption of tert-butyl isothiocyanate at the Ge (100) surface was studied using multiple internal reflection FTIR spectroscopy, X-ray photoelectron spectroscopy and density functional theory modeling.