3-Bromo-5-fluorobenzonitrile

Modify Date: 2024-01-04 00:24:48

3-Bromo-5-fluorobenzonitrile Structure
3-Bromo-5-fluorobenzonitrile structure
Common Name 3-Bromo-5-fluorobenzonitrile
CAS Number 179898-34-1 Molecular Weight 200.008
Density 1.7±0.1 g/cm3 Boiling Point 218.7±20.0 °C at 760 mmHg
Molecular Formula C7H3BrFN Melting Point 43 °C
MSDS USA Flash Point 86.1±21.8 °C

 Names

Name 3-Bromo-5-fluorobenzonitrile
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.7±0.1 g/cm3
Boiling Point 218.7±20.0 °C at 760 mmHg
Melting Point 43 °C
Molecular Formula C7H3BrFN
Molecular Weight 200.008
Flash Point 86.1±21.8 °C
Exact Mass 198.943283
PSA 23.79000
LogP 1.94
Vapour Pressure 0.1±0.4 mmHg at 25°C
Index of Refraction 1.578

 MSDS

Material Safety Data Sheet

Section1. Identification of the substance
Product Name: 3-Bromo-5-fluorobenzonitrile
Synonyms:

Section2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302:Harmful if swallowed
H319:Causes serious eye irritation
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

Section3. Composition/information on ingredients.
Ingredient name:3-Bromo-5-fluorobenzonitrile
CAS number:179898-34-1

Section4. First aid measures
Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

Section5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

Section6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution:Wear approved mask/respirator
Hand precaution:Wear suitable gloves/gauntlets
Skin protection:Wear suitable protective clothing
Eye protection:Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

Section7. Handling and storage
Handling:This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage:Store in closed vessels.

Section8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section9. Physical and chemical properties
Appearance:Not specified
Boiling point:No data
Melting point:No data
Flash point:No data
Density:No data
Molecular formula:C7H3BrFN
Molecular weight:200

Section10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen fluoride, hydrogen bromide.

Section11. Toxicological information
No data.

Section12. Ecological information
No data.

Section13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

Section14. Transportation information
UN Number:UN3439 Class: 6.1 Packing group: III
Proper shipping name: NITRILES, TOXIC, SOLID, N.O.S. (3-Bromo-5-fluorobenzonitrile)

Section15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.


SECTION 16 - ADDITIONAL INFORMATION
N/A

 Safety Information

Hazard Codes T: Toxic;Xi: Irritant;
Risk Phrases R20/21/22
Safety Phrases S26-S36/37/39
RIDADR 3439
Packaging Group III
Hazard Class 6.1
HS Code 2926909090

 Synthetic Route

~65%

3-Bromo-5-fluorobenzonitrile Structure

3-Bromo-5-fluor...

CAS#:179898-34-1

Literature: Ligand Pharmaceuticals Incorporated Patent: US5693646 A1, 1997 ; US 5693646 A

~%

3-Bromo-5-fluorobenzonitrile Structure

3-Bromo-5-fluor...

CAS#:179898-34-1

Literature: Journal of Medicinal Chemistry, , vol. 41, # 18 p. 3461 - 3466

~88%

3-Bromo-5-fluorobenzonitrile Structure

3-Bromo-5-fluor...

CAS#:179898-34-1

Literature: American Home Products Corporation; Ligand Pharmaceuticals, Inc. Patent: US6355648 B1, 2002 ; Location in patent: Page column 34 ; US 6355648 B1

~%

3-Bromo-5-fluorobenzonitrile Structure

3-Bromo-5-fluor...

CAS#:179898-34-1

Literature: Bioorganic and Medicinal Chemistry Letters, , vol. 21, # 11 p. 3243 - 3247

~%

3-Bromo-5-fluorobenzonitrile Structure

3-Bromo-5-fluor...

CAS#:179898-34-1

Literature: Bioorganic and Medicinal Chemistry Letters, , vol. 21, # 11 p. 3243 - 3247

~%

3-Bromo-5-fluorobenzonitrile Structure

3-Bromo-5-fluor...

CAS#:179898-34-1

Literature: Bioorganic and Medicinal Chemistry Letters, , vol. 21, # 11 p. 3243 - 3247

 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

Benzonitrile, 3-bromo-5-fluoro-
3-fluoro-5-bromobenzonitrile
3-Bromo-5-fluorobenzonitrile
3-bromo-5-fluorobenzenecarbonitrile
Benzonitrile,3-bromo-5-fluoro
5-bromo-3-fluorobenzenecarbonitrile
3-bromo-5-fluorobenzenenitrile
5-bromo-3-fluorobenzonitrile
NCR CF EE
MFCD04038227
3-bromo 5-fluorobenzonitrile
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