(4-Bromo-2-fluorophenyl)acetonitrile

Modify Date: 2024-01-21 08:16:24

(4-Bromo-2-fluorophenyl)acetonitrile Structure
(4-Bromo-2-fluorophenyl)acetonitrile structure
Common Name (4-Bromo-2-fluorophenyl)acetonitrile
CAS Number 114897-91-5 Molecular Weight 214.034
Density 1.6±0.1 g/cm3 Boiling Point 281.2±25.0 °C at 760 mmHg
Molecular Formula C8H5BrFN Melting Point 52.8-53ºC
MSDS N/A Flash Point 123.8±23.2 °C

 Names

Name 4-Bromo-2-fluorophenylacetonitrile
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.6±0.1 g/cm3
Boiling Point 281.2±25.0 °C at 760 mmHg
Melting Point 52.8-53ºC
Molecular Formula C8H5BrFN
Molecular Weight 214.034
Flash Point 123.8±23.2 °C
Exact Mass 212.958939
PSA 23.79000
LogP 2.26
Vapour Pressure 0.0±0.6 mmHg at 25°C
Index of Refraction 1.551

 MSDS

Material Safety Data Sheet

Section1. Identification of the substance
Product Name: 4-Bromo-2-fluorobenzyl cyanide
Synonyms:4-Bromo-2-fluorophenylacetonitrile

Section2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

Section3. Composition/information on ingredients.
Ingredient name:4-Bromo-2-fluorobenzyl cyanide
CAS number:114897-91-5

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.
Eye contact:Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
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.
Store in closed vessels, refrigerated.
Storage:

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
No data
Melting point:
Flash point:No data
Density:No data
Molecular formula:C8H5BrFN
Molecular weight:214

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
Non-harzardous for air and ground transportation.

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 Xn
Risk Phrases R20/21/22
Safety Phrases S26-S36-S37-S39
HS Code 2926909090

 Synthetic Route

~96%

(4-Bromo-2-fluorophenyl)acetonitrile Structure

(4-Bromo-2-fluo...

CAS#:114897-91-5

Literature: Sankyo Company, Limited Patent: EP1764075 A1, 2007 ; Location in patent: Page/Page column 104 ;

~98%

(4-Bromo-2-fluorophenyl)acetonitrile Structure

(4-Bromo-2-fluo...

CAS#:114897-91-5

Literature: Daiichi Sankyo Company, Limited; MORI, Makoto; FUJII, Kunihiko; INUI, Masaharu; BABA, Takayuki; ONISHI, Yukari; AOYAGI, Atsushi Patent: EP2700643 A1, 2014 ; Location in patent: Paragraph 0188 ;

~99%

(4-Bromo-2-fluorophenyl)acetonitrile Structure

(4-Bromo-2-fluo...

CAS#:114897-91-5

Literature: PFIZER INC. Patent: WO2006/18725 A1, 2006 ; Location in patent: Page/Page column 172 ; WO 2006/018725 A1

~96%

(4-Bromo-2-fluorophenyl)acetonitrile Structure

(4-Bromo-2-fluo...

CAS#:114897-91-5

Literature: Clemens, James Allen; Lodge, David Patent: US2004/63680 A1, 2004 ;

~51%

(4-Bromo-2-fluorophenyl)acetonitrile Structure

(4-Bromo-2-fluo...

CAS#:114897-91-5

Literature: BANYU PHARMACEUTICAL CO., LTD. Patent: EP1916239 A1, 2008 ; Location in patent: Page/Page column 33 ; EP 1916239 A1

~%

(4-Bromo-2-fluorophenyl)acetonitrile Structure

(4-Bromo-2-fluo...

CAS#:114897-91-5

Literature: WO2007/69986 A1, ; Page/Page column 95 ; WO 2007/069986 A1

~%

(4-Bromo-2-fluorophenyl)acetonitrile Structure

(4-Bromo-2-fluo...

CAS#:114897-91-5

Literature: WO2013/28447 A1, ; Page/Page column 93 ;

~%

(4-Bromo-2-fluorophenyl)acetonitrile Structure

(4-Bromo-2-fluo...

CAS#:114897-91-5

Literature: EP1806332 A1, ;

~%

(4-Bromo-2-fluorophenyl)acetonitrile Structure

(4-Bromo-2-fluo...

CAS#:114897-91-5

Literature: WO2013/43232 A2, ; WO 2013/043232 A2

 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

Benzeneacetonitrile, 4-bromo-2-fluoro-
(4-Bromo-2-fluorophenyl)acetonitrile
2-(4-bromo-2-fluorophenyl)acetonitrile
NC1R BF DE
4-Bromo-2-fluorobenzyl cyanide