3,4-(Methylenedioxy)Benzyl Isothiocyanate

Modify Date: 2024-01-06 17:51:28

3,4-(Methylenedioxy)Benzyl Isothiocyanate Structure
3,4-(Methylenedioxy)Benzyl Isothiocyanate structure
Common Name 3,4-(Methylenedioxy)Benzyl Isothiocyanate
CAS Number 4430-47-1 Molecular Weight 193.22200
Density 1.32 Boiling Point 139-140ºC (1 torr)
Molecular Formula C9H7NO2S Melting Point N/A
MSDS N/A Flash Point 147.6ºC

 Names

Name 3,4-(Methylenedioxy)Benzyl Isothiocyanate
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.32
Boiling Point 139-140ºC (1 torr)
Molecular Formula C9H7NO2S
Molecular Weight 193.22200
Flash Point 147.6ºC
Exact Mass 193.02000
PSA 62.91000
LogP 2.01810
Index of Refraction 1.615

 MSDS

Name: 1 3-Benzodioxol-5-ylmethyl isothiocyanate 95%+ Material Safety Data Sheet
Synonym:
CAS: 4430-47-1
Section 1 - Chemical Product MSDS Name:1 3-Benzodioxol-5-ylmethyl isothiocyanate 95%+ Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4430-47-1 1,3-Benzodioxol-5-ylmethyl isothiocyan 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.
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 water spray, dry chemical, carbon dioxide, or chemical 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.

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Keep refrigerated. (Store below 4C/39F.) Store in a tightly closed container. Store in a dry area.

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# 4430-47-1: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 139 - 140 deg C @1mmHg
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: 1.32
Molecular Formula: C9H7NO2S
Molecular Weight: 193.22

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, moisture.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Not available.

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 4430-47-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3-Benzodioxol-5-ylmethyl isothiocyanate, 95%+ - 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# 4430-47-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4430-47-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4430-47-1 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 UN 2810
Packaging Group II
Hazard Class 6.1
HS Code 2932999099

 Synthetic Route

~65%

3,4-(Methylenedioxy)Benzyl Isothiocyanate Structure

3,4-(Methylened...

CAS#:4430-47-1

Literature: Jamir, Latonglila; Alimenla; Kumar, Anil; Sinha, Dipak; Sinha, Upasana B. Synthetic Communications, 2011 , vol. 41, # 1 p. 147 - 155

~66%

3,4-(Methylenedioxy)Benzyl Isothiocyanate Structure

3,4-(Methylened...

CAS#:4430-47-1

Literature: Cao, Sheng-Li; Xu, Hong; Wang, Yao; Liao, Ji; Zhang, Jing-Jing; Li, Zhong-Feng; Guo, Yan-Wen; Li, Xiao-Rong; Cui, Xue-Mei; Xu, Xingzhi Medicinal Chemistry, 2012 , vol. 8, # 2 p. 163 - 173

~%

3,4-(Methylenedioxy)Benzyl Isothiocyanate Structure

3,4-(Methylened...

CAS#:4430-47-1

Literature: Jamir, Latonglila; Alimenla; Kumar, Anil; Sinha, Dipak; Sinha, Upasana B. Synthetic Communications, 2011 , vol. 41, # 1 p. 147 - 155

 Precursor & DownStream

Precursor  2

DownStream  0

 Customs

HS Code 2932999099
Summary 2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

 Synonyms

5-(isothiocyanatomethyl)-1,3-benzodioxole
MFCD00041217