3-Amino-5-bromobenzonitrile

Basic Information

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CAS Number

49674-16-0

Molecular Formula

C7H5BrN2

Molecular Weight

186.05 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Nitriles

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

SMILES

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c1c(cc(cc1N)Br)C#N

InChI

InChI=1S/C7H5BrN2/c8-6-1-5(4-9)2-7(10)3-6/h1-3H,10H2

InChIKey

HPIFDUDZTLRWBV-UHFFFAOYSA-N

LogP

2.33972

Topological Polar Surface Area

26.02 Å²

Hydrogen Bond Donor/Acceptor

2 / 1

Complexity

160

Synonyms & References

English

5-Amino-3-bromobenzonitrile
3-Amino-5-bromobenzonitrile
3-Bromo-5-cyanoaniline
KSC497O3F
3-Amino-5-bromo-benzonitrile
Benzonitrile, 3-amino-5-bromo-
HPIFDUDZTLRWBV-UHFFFAOYSA-N
WT1586
CK1043
OR63032
RP25498
AS02380
FCH2614999
RP25501
AX8163649
ST2411711
AB0030541
X2
3-amino-5-bromobenzonitrile

MDL Number

MFCD11109874

Customs Code

2926909090

FAQ

What are the physical and chemical properties of 3-Amino-5-bromobenzonitrile (CAS: 49674-16-0)?

3-Amino-5-bromobenzonitrile is a solid at room temperature with a crystalline form. Its molecular weight is approximately 240.01 g/mol. It is slightly soluble in water but more soluble in organic solvents like ethanol and acetone. The compound is reactive towards nucleophiles and can undergo substitution reactions. It is also prone to hydrolysis under basic conditions.

How is 3-Amino-5-bromobenzonitrile (CAS: 49674-16-0) typically synthesized?

3-Amino-5-bromobenzonitrile can be synthesized by a multi-step process. First, bromination of benzonitrile is performed, followed by nitrile hydrolysis. Alternatively, it can be prepared from 5-bromobenzonitrile using an amino group introduction reaction. Commonly used reagents include bromine and potassium hydroxide, with yields ranging from 70-85%.

What industries use 3-Amino-5-bromobenzonitrile (CAS: 49674-16-0)?

3-Amino-5-bromobenzonitrile is primarily used in the pharmaceutical industry for the synthesis of certain drugs. It is also utilized in the polymer industry to produce functional materials with specific properties. Additionally, it has applications in the development of sensors and semiconductors due to its reactivity and chemical functionality.

What precautions should be taken when handling 3-Amino-5-bromobenzonitrile (CAS: 49674-16-0)?

When handling 3-Amino-5-bromobenzonitrile, safety glasses and gloves are essential to prevent skin contact and eye irritation. It should be handled in a well-ventilated area or fume hood to avoid inhalation. Spills should be cleaned up with caution using appropriate PPE. The safety data sheet (SDS) should always be consulted for detailed handling and emergency procedures. This compound can be toxic and should be stored in a cool, dry place away from strong oxidizers.