4-Bromo-5-phenyl-1H-pyrazole

Basic Information

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CAS Number

13808-65-6

Molecular Formula

C9H7BrN2

Molecular Weight

223.07 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

113.0 to 117.0 deg-C

SMILES

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C1=CC=C(C=C1)C2=C(C=NN2)Br

InChI

InChI=1S/C9H7BrN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)

InChIKey

ZJFUSLGMGSYTRY-UHFFFAOYSA-N

LogP

2.8392

Topological Polar Surface Area

28.68 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

146

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

Synonyms & References

English

bromophenyl pyrazole
MFCD09027561
AM80897
EN300-312755
4-Bromo-3-phenyl-1(2)H-pyrazole
4-bromo-3-phenylpyrazole
SCHEMBL518672
PD144686
Z815438332
J-007094
AS-31006
13808-65-6
A807331
1H-Pyrazole, 4-bromo-3-phenyl-
4-Bromo-3-phenyl-1H-pyrazole
InChI=1/C9H7BrN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12
DTXSID40415917
AKOS025394350
AKOS010654600
4-bromo-5-phenyl-1H-pyrazole
SY055857
AKOS017342828
4-bromo-5-phenyl-1H-pyrazole;4-Bromo-3-phenylpyrazole
Pyrazole, 4-bromo-3-phenyl- (8CI); 4-Bromo-3-phenylpyrazole
CS-W020606
4-Bromo-3-phenylpyrazole
1H-Pyrazole,4-bromo-3-phenyl-
3-phenyl-4-bromo-1H-pyrazole
ZJFUSLGMGSYTRY-UHFFFAOYSA-N
4-bromanyl-5-phenyl-1H-pyrazole
STL428816

MDL Number

MFCD09027561

Customs Code

2933199090

FAQ

What are the physical and chemical properties of 4-Bromo-5-phenyl-1H-pyrazole (CAS: 13808-65-6)?

4-Bromo-5-phenyl-1H-pyrazole is a white to off-white crystalline solid with a molecular weight of approximately 238.05 g/mol. It is slightly soluble in water and more soluble in organic solvents like ethanol and methanol. Chemically, it is reactive towards nucleophiles and is stable in neutral to slightly acidic conditions.

How is 4-Bromo-5-phenyl-1H-pyrazole (CAS: 13808-65-6) typically synthesized?

4-Bromo-5-phenyl-1H-pyrazole is commonly synthesized via a multistep process involving bromination of 5-phenyl-1H-pyrazole followed by subsequent reactions. The synthesis often uses reagents like N-bromosuccinimide (NBS) and azobisisobutyronitrile (AIBN) as catalysts. The yield can be improved by optimizing reaction conditions and using appropriate solvents.

What industries use 4-Bromo-5-phenyl-1H-pyrazole (CAS: 13808-65-6)?

4-Bromo-5-phenyl-1H-pyrazole is used in various industries, particularly in pharmaceuticals for its potential as an intermediate in drug synthesis. It also finds applications in polymer chemistry, where it can be used as a monomer or additive. Additionally, it is employed in the development of sensors and semiconductors due to its unique chemical properties.

What precautions should be taken when handling 4-Bromo-5-phenyl-1H-pyrazole (CAS: 13808-65-6)?

When handling 4-Bromo-5-phenyl-1H-pyrazole, it is crucial to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood. In case of a spill, avoid contact with skin and eyes; clean up using appropriate chemical spill kits. Always consult the safety data sheet (SDS) for detailed information on handling and disposal.