Methyl 3-bromo-4-fluorobenzoate

Modify Date: 2024-01-04 20:26:52

Methyl 3-bromo-4-fluorobenzoate Structure
Methyl 3-bromo-4-fluorobenzoate structure
Common Name Methyl 3-bromo-4-fluorobenzoate
CAS Number 82702-31-6 Molecular Weight 233.034
Density 1.6±0.1 g/cm3 Boiling Point 245.3±20.0 °C at 760 mmHg
Molecular Formula C8H6BrFO2 Melting Point 26-28ºC
MSDS USA Flash Point 102.1±21.8 °C

 Names

Name Methyl 3-bromo-4-fluorobenzoate
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.6±0.1 g/cm3
Boiling Point 245.3±20.0 °C at 760 mmHg
Melting Point 26-28ºC
Molecular Formula C8H6BrFO2
Molecular Weight 233.034
Flash Point 102.1±21.8 °C
Exact Mass 231.953506
PSA 26.30000
LogP 2.87
Vapour Pressure 0.0±0.5 mmHg at 25°C
Index of Refraction 1.531
Storage condition Keep Cold

 MSDS

Material Safety Data Sheet

Section1. Identification of the substance
Product Name: Methyl 3-bromo-4-fluorobenzoate
Synonyms:

Section2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301:Toxic if swallowed
P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician

Section3. Composition/information on ingredients.
Ingredient name:Methyl 3-bromo-4-fluorobenzoate
CAS number:82702-31-6

Section4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
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
Not specified
Appearance:
Boiling point:No data
Melting point:No data
Flash point:No data
Density:No data
Molecular formula:C8H6BrFO2
Molecular weight:233.0

Section10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, 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:UN2811Class: 6.1Packing group: III
Proper shipping name: TOXIC SOLIDS, ORGANIC, N.O.S. (Methyl 3-bromo-4-fluorobenzoate)

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 Xi: Irritant;
Risk Phrases 22
HS Code 2916399090

 Synthetic Route

~92%

Methyl 3-bromo-4-fluorobenzoate Structure

Methyl 3-bromo-...

CAS#:82702-31-6

Literature: Scribner, Andrew; Dennis, Richard; Hong, Jean; Lee, Shuliang; McIntyre, Donald; Perrey, David; Feng, Dennis; Fisher, Michael; Wyvratt, Matthew; Leavitt, Penny; Liberator, Paul; Gurnett, Anne; Brown, Chris; Mathew, John; Thompson, Donald; Schmatz, Dennis; Biftu, Tesfaye European Journal of Medicinal Chemistry, 2007 , vol. 42, # 11-12 p. 1334 - 1357

~%

Methyl 3-bromo-4-fluorobenzoate Structure

Methyl 3-bromo-...

CAS#:82702-31-6

Literature: WO2006/51390 A1, ; Page/Page column 34-35 ; WO 2006/051390 A1

~98%

Methyl 3-bromo-4-fluorobenzoate Structure

Methyl 3-bromo-...

CAS#:82702-31-6

Literature: VERTEX PHARMACEUTICALS INCORPORATED Patent: WO2004/78733 A1, 2004 ; Location in patent: Page 436 ; WO 2004/078733 A1

~%

Methyl 3-bromo-4-fluorobenzoate Structure

Methyl 3-bromo-...

CAS#:82702-31-6

Literature: US4386035 A1, ;

~%

Methyl 3-bromo-4-fluorobenzoate Structure

Methyl 3-bromo-...

CAS#:82702-31-6

Literature: Journal of Enzyme Inhibition and Medicinal Chemistry, , vol. 27, # 5 p. 658 - 665,8

 Customs

HS Code 2916399090
Summary 2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

 Synonyms

Benzoic acid, 3-bromo-4-fluoro-, methyl ester
3-Bromo-4-fluorobenzoic acid methyl ester
Methyl 3-bromo-4-fluorobenzoate
FR BE DVO1
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