tert-Butyl isothiocyanate (HCID 11544)

Names & identifiers

Preferred name: tert-Butyl isothiocyanate
IUPAC: 2-isothiocyanato-2-methylpropane
English name: tert-Butyl isothiocyanate
Molecular formula: C5H9NS
Molecular weight: 115.2

Names & synonyms

tert-Butyl isothiocyanate590-42-1Propane, 2-isothiocyanato-2-methyl-RefChem:894671209-682-62-Isothiocyanato-2-methylpropanet-Butyl isothiocyanate2-isothiocyanato-2-methyl-propanetert butyl isothiocyanatetert-butyliso thiocyanateMFCD00004816tert.-Butyl Isothiocyanate

Show more names

tert-Butyl isothiocyanate 99%AKOS BC-1285ert-Butylisothiocyanatetert-Butyl isothiocyate, 99%tert-Butylisothiocyanate,97%tert-Butyl isothiocyanate,99%

butyl isothiocyanate, tert-1,1-Dimethylethyl isothiocyanate; tert-Butyl isothiocyanatetert-butylisothiocyanateEINECS 209-682-6T-BUTYLISOTHIOCYANATEtertiary butyl isothiocyanateSCHEMBL3306012-methylpropan-2-isothiocyanate

Database identifiers

CAS: 590-42-1
PubChem CID: 11544
DTXSID: DTXSID9060441
ChEMBL: CHEMBL1908216
EC Number: 209-682-6
Nikkaji: J86.524I

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 95.1

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 8 · 8-11 °C
Boiling point: 141 · 141-145 °C
Density: 0.908 · 0.908
refractive index: 1.4795 · 1.4795-1.4815
Flash point: 38 °C · 38 °C
storage temp.: Flammables area
form: liquid
Specific Gravity: 0.915 · 0.915 (20/4℃)
Water Solubility: Reacts with water.
Sensitive: Moisture Sensitive
BRN: 1361854 · 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 · 590-42-1(CAS DataBase Reference)
EPA Substance Registry System: 2 · Propane, 2-isothiocyanato-2-methyl- (590-42-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS06
Signal word: Danger
Hazard statements: 226 · H226-H301+H311+H331-H319-H335
Precautionary statements: 210 · P210-P280-P301+P310-P303+P361+P353-P304+P340+P311-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T
Risk Statements: 34 · 34-23/24/25-10-36/37
Safety Statements: 45 · 45-38-36/37/39-28A-26-16-27
RIDADR: 2929 · 2929
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 2930909899 · 2930909899
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3STOT SE 3
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (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 information

Hazard Classes and CategoriesFlam. Liq. 3 (97.8%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: 2929
hs_code: 2930909899
risk_code: 34-23/24/25-10-36/37
Signal word: Danger
Symbol(GHS): GHS02,GHS06
hazard_code: T
safety_code: 45-38-36/37/39-28A-26-16-27
hazard_class: 6.1
Storage Class: 3 - Flammable liquids
packing_group: II
target organs: Respiratory system
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)
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3STOT SE 3
Precautionary statements: P210-P280-P301+P310-P303+P361+P353-P304+P340+P311-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPropane, 2-isothiocyanato-2-methyl-: ACTIVE

Applications

Usestert-Butyl isothiocyanate is a tool for the modification of the pore sizes on the top layer of heterostructured surface mounted metal-organic frameworks.

General DescriptionAdsorption 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.