4-Bromo-2-fluorobenzonitrile

Basic Information

View in Editor

CAS Number

105942-08-3

Molecular Formula

C7H3BrFN

Molecular Weight

189.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

69.0 to 73.0 deg-C

Boiling Point

238-239℃

Flash Point

238-239℃

Refractive Index

1.5320 (estimate)

SMILES

View in Editor

C1=CC(=C(C=C1Br)F)C#N

InChI

InChI=1S/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H

InChIKey

HGXWRDPQFZKOLZ-UHFFFAOYSA-N

LogP

2.8966200000000013

Topological Polar Surface Area

0.0 Å²

Hydrogen Bond Donor/Acceptor

0 / 0

Complexity

162

Safety Information

View Safety Information

GHS Hazard Pictograms

H302

H312

H315

H319

H332

H335

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H312 Harmful in contact with skin
Acute toxicity, dermal

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

4-bromo-2-fluorobenzontrile
HGXWRDPQFZKOLZ-UHFFFAOYSA-
Z57900351
B2745
AB03862
InChI=1/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
BCP24580
4-Bromo-2-fluorobenzonitrile
4-bromo-6-fluorobenzonitrile
2-fluoro-4-bromobenzonitrile
4-cyano-3-fluoro-bromobenzene
1-bromo-4-cyano-3-fluoro-benzene
AA-516/30054037
AKOS005259869
NS00121908
MFCD00143264
AC-1872
105942-08-3
SY001515
J-514651
DTXSID60352911
AM20060070
4-Bromo-2-fluoro-benzonitrile
EN300-96828
4-Bromo-2-fluorobenzonitrile, 98%
SCHEMBL56634
CS-W007363
FT-0600974
PS-8221
4-Bromo-2-fluoro-bezonitrile
4-cyano-3-fluorophenyl bromide

MDL Number

MFCD00143264

Customs Code

2926909090

FAQ

What are the physical and chemical properties of 4-Bromo-2-fluorobenzonitrile (CAS: 105942-08-3)?

4-Bromo-2-fluorobenzonitrile (CAS: 105942-08-3) is a crystalline solid with a molecular weight of approximately 224.03 g/mol. It has a low solubility in water but is soluble in organic solvents such as acetone, diethyl ether, and dimethylformamide. The compound is highly reactive, particularly in halogenation and nucleophilic substitution reactions.

How is 4-Bromo-2-fluorobenzonitrile (CAS: 105942-08-3) typically synthesized?

4-Bromo-2-fluorobenzonitrile (CAS: 105942-08-3) is commonly synthesized via a multi-step process, starting with 2-fluorobenzoic acid. The acid is nitrated to form 2-fluorobenzonitrile, which is then brominated. This synthesis often involves the use of concentrated sulfuric acid for nitration and N-bromosuccinimide for bromination, with high selectivity and good yields.

What industries use 4-Bromo-2-fluorobenzonitrile (CAS: 105942-08-3)?

4-Bromo-2-fluorobenzonitrile (CAS: 105942-08-3) is used in various industries, including pharmaceuticals and fine chemicals, where it serves as an intermediate in the synthesis of complex organic compounds. It is also utilized in the development of sensors and semiconductors due to its unique chemical reactivity and functional groups.

What precautions should be taken when handling 4-Bromo-2-fluorobenzonitrile (CAS: 105942-08-3)?

When handling 4-Bromo-2-fluorobenzonitrile (CAS: 105942-08-3), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a laboratory coat. Work should be conducted in a fume hood to minimize exposure. Spills should be cleaned up according to standard procedures, and the material safety data sheet (MSDS) should be consulted for specific guidelines. Ensure proper storage and disposal to comply with environmental regulations.