(4-Bromo-2-methoxyphenyl)acetonitrile

Basic Information

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CAS Number

858523-37-2

Molecular Formula

C9H8BrNO

Molecular Weight

17.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Nitriles

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

56-62°C

Boiling Point

308.408°C at 760 mmHg

Density

1.451

Flash Point

140.32°C

Refractive Index

1.556

SMILES

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N#CCc1ccc(cc1OC)Br

InChI

InChI=1S/C9H8BrNO/c1-12-9-6-8(10)3-2-7(9)4-5-11/h2-3,6H,4H2,1H3

InChIKey

MKTBTBUHEXXTRR-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

186

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

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

Synonyms & References

English

(4-Bromo-2-methoxyphenyl)acetonitrile
2-(4-bromo-2-methoxyphenyl)acetonitrile
4-Bromo-2-methoxybenzyl cyanide
4-BROMO-2-METHOXYPHENYLACETONITRILE
KSC495C1N
MKTBTBUHEXXTRR-UHFFFAOYSA-N
CL8785
FCH1406552
AM83259
(4-bromo-2-methoxy-phenyl)-acetonitrile
AB0027045
AX8160376
W8828
ST24026259

MDL Number

MFCD11847504

Customs Code

2926909090

FAQ

What are the physical and chemical properties of (4-Bromo-2-methoxyphenyl)acetonitrile (CAS: 858523-37-2)?

(4-Bromo-2-methoxyphenyl)acetonitrile (CAS: 858523-37-2) is a white to off-white crystalline solid with a molecular weight of approximately 264.06 g/mol. It is only slightly soluble in water but soluble in organic solvents like ethanol and acetone. It is moderately reactive and can undergo nucleophilic substitution and electrophilic aromatic substitution reactions. It is typically stored in a cool, dry place away from moisture and light.

How is (4-Bromo-2-methoxyphenyl)acetonitrile (CAS: 858523-37-2) typically synthesized?

(4-Bromo-2-methoxyphenyl)acetonitrile (CAS: 858523-37-2) can be synthesized via a bromination reaction of 2-methoxyphenylacetonitrile followed by a dehydrobromination step. The synthesis involves the use of a brominating agent like N-bromosuccinimide (NBS) and a catalyst like ferric bromide. The yield is typically around 70-80%, depending on the reaction conditions and purification methods.

What industries use (4-Bromo-2-methoxyphenyl)acetonitrile (CAS: 858523-37-2)?

(4-Bromo-2-methoxyphenyl)acetonitrile (CAS: 858523-37-2) is primarily used in pharmaceuticals for the synthesis of drug intermediates. It is also used in the polymer industry as a monomer or additive. Additionally, it has potential applications in the development of sensors and semiconductors due to its functional groups that can participate in various chemical reactions.

What precautions should be taken when handling (4-Bromo-2-methoxyphenyl)acetonitrile (CAS: 858523-37-2)?

When handling (4-Bromo-2-methoxyphenyl)acetonitrile (CAS: 858523-37-2), it is essential to wear appropriate personal protective equipment (PPE) including gloves, goggles, and a lab coat. The compound should be handled in a well-ventilated area or a fume hood due to its reactivity. Spills should be cleaned up immediately using appropriate absorbent materials. Always refer to the Safety Data Sheet (SDS) for detailed information on safe handling and storage procedures.