3,5-dimethylphenyl isothiocyanate

Modify Date: 2024-01-09 13:23:17

3,5-dimethylphenyl isothiocyanate Structure
3,5-dimethylphenyl isothiocyanate structure
Common Name 3,5-dimethylphenyl isothiocyanate
CAS Number 40046-30-8 Molecular Weight 163.23900
Density 1.01 g/cm3 Boiling Point 140 °C
Molecular Formula C9H9NS Melting Point N/A
MSDS N/A Flash Point 127.3ºC

 Names

Name 1-isothiocyanato-3,5-dimethylbenzene
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.01 g/cm3
Boiling Point 140 °C
Molecular Formula C9H9NS
Molecular Weight 163.23900
Flash Point 127.3ºC
Exact Mass 163.04600
PSA 44.45000
LogP 3.03770
Index of Refraction 1.6190

 MSDS

Name: 3 5-Dimethylphenyl isothiocyanate 97% Material Safety Data Sheet
Synonym:
CAS: 40046-30-8
Section 1 - Chemical Product MSDS Name:3 5-Dimethylphenyl isothiocyanate 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
40046-30-8 3,5-Dimethylphenyl isothiocyanate 97% unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation. Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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.

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Store under an inert atmosphere.

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# 40046-30-8: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
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: Liquid
Color: colorless - pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 140 - 142 deg C @15mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H9NS
Molecular Weight: 163.24

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Bases, oxidizing agents, reducing agents, amines.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 40046-30-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Dimethylphenyl 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: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 40046-30-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 40046-30-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 40046-30-8 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 R20/21/22;R36/37/38
Safety Phrases S26-S36/37/39
RIDADR 2810
Packaging Group III
Hazard Class 6.1
HS Code 2930909090

 Synthetic Route

~98%

3,5-dimethylphenyl isothiocyanate Structure

3,5-dimethylphe...

CAS#:40046-30-8

Literature: Li, Zheng-Yi; Ma, Hong-Zhao; Han, Chen; Xi, Hai-Tao; Meng, Qi; Chen, Xin; Sun, Xiao-Qiang Synthesis (Germany), 2013 , vol. 45, # 12 art. no. SS-2013-F0228-OP, p. 1667 - 1674

~89%

3,5-dimethylphenyl isothiocyanate Structure

3,5-dimethylphe...

CAS#:40046-30-8

Literature: Li, Zheng-Yi; Ma, Hong-Zhao; Han, Chen; Xi, Hai-Tao; Meng, Qi; Chen, Xin; Sun, Xiao-Qiang Synthesis (Germany), 2013 , vol. 45, # 12 art. no. SS-2013-F0228-OP, p. 1667 - 1674

~%

3,5-dimethylphenyl isothiocyanate Structure

3,5-dimethylphe...

CAS#:40046-30-8

Literature: Li, Zheng-Yi; Ma, Hong-Zhao; Han, Chen; Xi, Hai-Tao; Meng, Qi; Chen, Xin; Sun, Xiao-Qiang Synthesis (Germany), 2013 , vol. 45, # 12 art. no. SS-2013-F0228-OP, p. 1667 - 1674

~%

3,5-dimethylphenyl isothiocyanate Structure

3,5-dimethylphe...

CAS#:40046-30-8

Literature: Yan, Shunqi; Appleby, Todd; Gunic, Esmir; Shim, Jae Hoon; Tasu, Tania; Kim, Hongwoo; Rong, Frank; Chen, Huaming; Hamatake, Robert; Wu, Jim Z.; Hong, Zhi; Yao, Nanhua Bioorganic and Medicinal Chemistry Letters, 2007 , vol. 17, # 1 p. 28 - 33

 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

3,5-dimethylisothiocyanate
3,5-dimethylbenzenisothiocyanate
3,5-Dimethylphenyl isothiocyanate
MFCD00041082