4-(Trifluoromethoxy)benzoylacetonitrile

Modify Date: 2026-07-03 21:15:24

4-(Trifluoromethoxy)benzoylacetonitrile Structure
4-(Trifluoromethoxy)benzoylacetonitrile structure
Common Name 4-(Trifluoromethoxy)benzoylacetonitrile
CAS Number 122454-46-0 Molecular Weight 229.155
Density 1.3±0.1 g/cm3 Boiling Point 315.4±42.0 °C at 760 mmHg
Molecular Formula C10H6F3NO2 Melting Point 82-84°C
MSDS N/A Flash Point 144.6±27.9 °C

 Names

Name 4-(Trifluoromethoxy)benzoyl acetonitrile
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.3±0.1 g/cm3
Boiling Point 315.4±42.0 °C at 760 mmHg
Melting Point 82-84°C
Molecular Formula C10H6F3NO2
Molecular Weight 229.155
Flash Point 144.6±27.9 °C
Exact Mass 229.035065
PSA 50.09000
LogP 2.08
Vapour Pressure 0.0±0.7 mmHg at 25°C
Index of Refraction 1.472
InChIKey IYZQGBBCANKWMX-UHFFFAOYSA-N
SMILES N#CCC(=O)c1ccc(OC(F)(F)F)cc1

 MSDS

Name: 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile 97% Material Safety Data Sheet
Synonym:
CAS: 122454-46-0
Section 1 - Chemical Product MSDS Name:3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
122454-46-0 3-Oxo-3-[4-(trifluoromethoxy)phenyl]pr 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.
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:
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.
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:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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# 122454-46-0: 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: Solid
Color: cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 82.5 - 84 deg C
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: C10H6F3NO2
Molecular Weight: 229

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Reducing agents, strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 122454-46-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile - 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: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
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# 122454-46-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 122454-46-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 122454-46-0 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 T
Risk Phrases R20/21/22
Safety Phrases S26-S36/37/39
RIDADR 3439
HS Code 2926909090

 Synthetic Route

~87%

4-(Trifluoromethoxy)benzoylacetonitrile Structure

4-(Trifluoromet...

CAS#:122454-46-0

Learn More
Literature: Joubran, Lida; Jackson, W. Roy; Campi, Eva M.; Robinson, Andrea J.; Wells, Bradley A.; Godfrey, Peter D.; Callaway, Jennifer K.; Jarrott, Bevyn Australian Journal of Chemistry, 2003 , vol. 56, # 6 p. 597 - 605

 Precursor & DownStream

Precursor  2

DownStream  0

 Customs

HS Code 2926909090
Summary HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

 Synonyms

3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
β-Oxo-4-(trifluoromethoxy)benzenepropanenitrile
4-(Trifluoromethoxy)benzoylacetonitrile
NC1VR DOXFFF
MFCD00052146
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