tert-Butyl isothiocyanate
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Basic information
- CAS
590-42-1- Standard SMILES
CC(C)(C)N=C=S- InChIKey
ZFWFRTVIIMTOLY-UHFFFAOYSA-N- Molecular formula
- C5H9NS
- Average molar mass
- 115.2 g/mol
- Monoisotopic mass
- 115.04557029
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 propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 44.5 Ų
- 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
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
110 records
Compound notes
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