tert-octyl isothiocyanate

Modify Date: 2024-01-02 08:37:30

tert-octyl isothiocyanate Structure
tert-octyl isothiocyanate structure
Common Name tert-octyl isothiocyanate
CAS Number 17701-76-7 Molecular Weight 171.30300
Density 1.199 Boiling Point 227.7ºC at 760mmHg
Molecular Formula C9H17NS Melting Point N/A
MSDS N/A Flash Point 69 °C

 Names

Name 2-isothiocyanato-2,4,4-trimethylpentane
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.199
Boiling Point 227.7ºC at 760mmHg
Molecular Formula C9H17NS
Molecular Weight 171.30300
Flash Point 69 °C
Exact Mass 171.10800
PSA 44.45000
LogP 3.30400
Index of Refraction 1.483-1.487
Storage condition 0-6°C

 MSDS

Name: Tert-Octyl Isothiocyanate 94% Material Safety Data Sheet
Synonym: None Known
CAS: 17701-76-7
Section 1 - Chemical Product MSDS Name:Tert-Octyl Isothiocyanate 94% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
17701-76-7 Tert-Octyl Isothiocyanate 94% 241-710-2
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation. May cause conjunctivitis, ulceration and turbidity of the cornea.
Skin:
Causes skin irritation. May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material.
May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May cause liver and kidney damage.
Inhalation:
Causes respiratory tract irritation. Exposure produces central nervous system depression. May cause asthma and shortness of breath.
Aspiration may lead to pulmonary edema. At high concentrations, isocyanates affect mucous membranes of the respiratory tract and may lead to fatal pulmonary edema. Exposure to low and often even unmeasurable isocyanate concentration results in sensitization. Can produce delayed pulmonary edema. In rare instances, exposure may cause sensitization, resulting in inflammation of the mucous membranes and in eczematous eruptions.
Chronic:
May cause liver and kidney damage. Effects may be delayed. May cause lung damage. Repeated or prolonged exposure may cause allergic reactions in sensitive individuals. Inhalation of product may aggravate existing chronic repiratory problems such as asthma, emphysema or bronchitis.

Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Do NOT allow victim to rub eyes or keep eyes closed.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Do not induce vomiting. Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:
For ingestion, the stomach sould be intubated, aspirated, and lavaged with a slurry of activated charcoal--protect the airway from aspiration of gastric contents. Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Combustion generates toxic fumes. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Combustible liquid. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Do NOT get water inside containers. For small fires, use dry chemical, carbon dioxide, water spray or regular foam. For large fires, use water spray, fog or regular foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. Do not get water inside containers.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous.
Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not allow contact with water. Use only in a chemical fume hood. Wash clothing before reuse.
Discard contaminated shoes. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Keep from contact with moist air and steam.
Storage:
Keep away from sources of ignition. Store in a tightly closed container. Keep refrigerated. (Store below 4C/39F.) Store protected from moisture.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 17701-76-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Clear liquid
Color: colorless - yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 69 deg C ( 156.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.1990g/cm3
Molecular Formula: (CH3)3CCH2C(CH3)2NCS
Molecular Weight: 171.30

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, ignition sources, moisture, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, acids, alcohols, amines, heat, oxidizing agents, strong bases.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, hydrocarbons.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 17701-76-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Tert-Octyl Isothiocyanate - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION


Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: TEAR GAS SUBSTANCE, LIQUID, N.O.S.*
Hazard Class: 6.1
UN Number: 1693
Packing Group: II
IMO
Shipping Name: TEAR GAS SUBSTANCE, LIQUID, N.O.S.
Hazard Class: 6.1
UN Number: 1693
Packing Group: II
RID/ADR
Shipping Name: TEAR GAS SUBSTANCE, LIQUID, N.O.S.
Hazard Class: 6.1
UN Number: 1693
Packing group: II

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 17701-76-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17701-76-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17701-76-7 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

 Safety Information

Hazard Codes Xn: Harmful;
Risk Phrases R36/37/38
Safety Phrases S36/37/39-S26
RIDADR 2810
Packaging Group III
Hazard Class 6.1(b)
HS Code 2930909090

 Synthetic Route

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CAS#:17701-76-7

Literature: Adam, Waldemar; Bargon, Rainer M.; Bosio, Sara G.; Schenk, Wolfdieter A.; Stalke, Dietmar Journal of Organic Chemistry, 2002 , vol. 67, # 20 p. 7037 - 7041

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CAS#:17701-76-7

Literature: US4237062 A1, ;

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tert-octyl isothiocyanate Structure

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CAS#:17701-76-7

Literature: Journal of the American Chemical Society, , vol. 78, p. 4358,4360

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CAS#:17701-76-7

Literature: Journal of the American Chemical Society, , vol. 78, p. 4358,4360

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tert-octyl isothiocyanate Structure

tert-octyl isot...

CAS#:17701-76-7

Literature: Journal of Organic Chemistry, , vol. 24, p. 1375

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tert-octyl isothiocyanate Structure

tert-octyl isot...

CAS#:17701-76-7

Literature: Journal of the American Chemical Society, , vol. 78, p. 4358,4360

 Customs

HS Code 2930909090
Summary 2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

 Synonyms

MFCD00004817
EINECS 241-710-2
1,1,3,3-Tetramethyl-butylisothiocyanat
1,1,3,3-tetramethyl-butyl isothiocyanate
tert-octyl isothiocyanate
2-Isothiocyanato-2,4,4-trimethyl-pentan
Pentane,2-isothiocyanato-2,4,4-trimethyl
t-octyl isothiocyanate