5-(2-bromophenyl)-2-tert-butyltetrazole

C11H13BrN4

CAS153042-18-3
GHS02 Gefahrensymbol: Entzündbar – Flamme
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
153042-18-3
EC Number
420-820-6
UN Number
1993
Index Number
613-297-00-2
PubChem CID
10333901

Physical-chemical properties

Molecular Formula
C11H13BrN4
Molar Mass
281.15 g/mol
IUPAC Name
5-(2-bromophenyl)-2-tert-butyltetrazole

Chemical Identifiers

InChI
InChI=1S/C11H13BrN4/c1-11(2,3)16-14-10(13-15-16)8-6-4-5-7-9(8)12/h4-7H,1-3H3
InChI Key
WGJUUNXZYPXXCS-UHFFFAOYSA-N

Overview

5-(2-bromophenyl)-2-tert-butyltetrazole (CAS 153042-18-3) is an organobromine tetrazole compound with specialized applications in pharmaceutical synthesis and organic chemistry research. This tetrazole derivative features a distinctive molecular structure combining a brominated phenyl ring with a tert-butyl substituted tetrazole moiety, resulting in unique chemical properties that make it valuable for various synthetic applications. The compound's molecular formula C11H13BrN4 reflects its composition of carbon, hydrogen, bromine, and nitrogen atoms arranged in a configuration that provides both stability and reactivity for targeted chemical transformations. The presence of the bromine substituent on the phenyl ring enhances the compound's utility as an intermediate in cross-coupling reactions, similar to other brominated aromatics like bromobenzene, while the tetrazole ring system offers nitrogen-rich functionality essential for pharmaceutical chemistry. The tert-butyl group provides steric hindrance and influences the compound's solubility characteristics, making it suitable for specific reaction conditions and purification processes. From a safety perspective, 5-(2-bromophenyl)-2-tert-butyltetrazole requires careful handling due to its classification as a flammable liquid (Category 3) and acute toxicity concerns (Category 4). The compound also presents environmental considerations with its Aquatic Chronic 2 classification, necessitating appropriate disposal methods and containment measures during use. Primary industrial applications include pharmaceutical intermediate synthesis, where the tetrazole moiety serves as a bioisostere for carboxylic acids, and specialized organic synthesis requiring brominated tetrazole functionality. The compound also finds use in medicinal chemistry research for drug discovery programs targeting specific therapeutic areas. OYSI maintains reliable supply capabilities for 5-(2-bromophenyl)-2-tert-butyltetrazole, supporting European chemical manufacturers and research institutions with consistent quality standards.

Safety & Classification

Warning
Classification:

Flam. Liq. 3; Acute Tox. 4 *; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H226

Flammable liquid and vapour.

H302

Harmful if swallowed.

H411

Toxic to aquatic life with long lasting effects.

Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).

First Aid Measures

Ingestion

Harmful

Measures if substance is accidentally swallowed

First Aid Actions

  • +P301IF SWALLOWED:
  • +P330Rinse mouth.
  • +P331Do NOT induce vomiting.
  • +P310Immediately call a POISON CENTER/doctor.

Related hazard statements:

General Measures

Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)

First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.

Transport (ADR)

UN Number1993
ADR Class3
Packing GroupIII
Tunnel CodeD/E
Proper Shipping Name5-(2-Bromphenyl)-2-tert-butyl-2H-tetrazol
Marine PollutantNo

Frequently Asked Questions

What is 5-(2-bromophenyl)-2-tert-butyltetrazole?

5-(2-bromophenyl)-2-tert-butyltetrazole is an organic chemical compound with the molecular formula C11H13BrN4 and CAS number 153042-18-3. This tetrazole derivative contains a bromine-substituted phenyl ring and a tert-butyl group, giving it a molecular weight of 281.15 g/mol. It is classified as a flammable liquid with acute toxicity properties and environmental hazards, requiring careful handling in professional applications.

What are the physicochemical properties of 5-(2-bromophenyl)-2-tert-butyltetrazole?

5-(2-bromophenyl)-2-tert-butyltetrazole is a brominated tetrazole compound with a molecular weight of 281.15 g/mol. The presence of the bromine atom and tetrazole ring system influences its physical properties and reactivity. Its flammable liquid classification indicates it exists in liquid form under normal conditions. Specific properties such as melting point, boiling point, and solubility data should be confirmed through technical documentation.

What is 5-(2-bromophenyl)-2-tert-butyltetrazole used for?

5-(2-bromophenyl)-2-tert-butyltetrazole is primarily used as an intermediate in organic synthesis and pharmaceutical research. Tetrazole derivatives are valuable building blocks in medicinal chemistry for developing drugs and bioactive compounds. The bromophenyl substituent makes it useful for cross-coupling reactions and further chemical modifications. It may also serve applications in materials science and specialty chemical manufacturing requiring tetrazole functionality.

How to handle 5-(2-bromophenyl)-2-tert-butyltetrazole safely?

5-(2-bromophenyl)-2-tert-butyltetrazole requires careful handling due to its flammable and toxic properties. Wear appropriate personal protective equipment including safety glasses, gloves, and protective clothing. Work in well-ventilated areas away from ignition sources. Avoid skin and eye contact, and prevent inhalation of vapors. Use proper laboratory techniques and ensure emergency equipment is readily available. Follow all safety data sheet recommendations for safe handling procedures.

How to store 5-(2-bromophenyl)-2-tert-butyltetrazole correctly?

5-(2-bromophenyl)-2-tert-butyltetrazole should be stored in a cool, dry, well-ventilated area away from heat sources and ignition sources due to its flammable properties. Keep containers tightly closed and store away from incompatible materials. Maintain proper temperature control and ensure storage areas comply with local fire safety regulations. Use appropriate secondary containment and label all containers clearly with hazard information.

What to do in case of contact with 5-(2-bromophenyl)-2-tert-butyltetrazole?

In case of skin contact with 5-(2-bromophenyl)-2-tert-butyltetrazole, immediately remove contaminated clothing and wash affected areas thoroughly with soap and water. For eye contact, rinse immediately with plenty of clean water for at least 15 minutes. If inhaled, move to fresh air immediately. Seek medical attention if symptoms persist or for any significant exposure. Keep safety data sheet information readily available for emergency responders.

How to dispose of 5-(2-bromophenyl)-2-tert-butyltetrazole appropriately?

5-(2-bromophenyl)-2-tert-butyltetrazole must be disposed of according to local, national, and international waste regulations due to its hazardous properties. Contact licensed waste disposal companies specializing in hazardous chemical waste. Do not discharge into drains or the environment due to its aquatic toxicity classification. Follow all applicable regulations including those for flammable and toxic substances. Maintain proper documentation of disposal activities.

How to transport 5-(2-bromophenyl)-2-tert-butyltetrazole?

5-(2-bromophenyl)-2-tert-butyltetrazole is classified under ADR Class 3, Packing Group III as a flammable liquid for transportation purposes. This requires appropriate packaging, labeling, and documentation according to dangerous goods regulations. Use UN-approved packaging and display proper hazard labels and placards. Ensure compliance with international shipping regulations including IATA for air transport and IMDG for sea transport. Provide proper shipping documentation and emergency response information.

Is 5-(2-bromophenyl)-2-tert-butyltetrazole subject to specific regulations?

5-(2-bromophenyl)-2-tert-butyltetrazole is subject to various chemical regulations including REACH registration requirements in Europe and CLP classification for hazard communication. It is not currently listed as a Substance of Very High Concern (SVHC). Users must comply with occupational safety regulations, environmental protection laws, and transportation regulations. Ensure proper safety data sheets are maintained and follow all applicable local and international chemical management requirements.

Where to buy 5-(2-bromophenyl)-2-tert-butyltetrazole in Europe?

5-(2-bromophenyl)-2-tert-butyltetrazole is available through OYSI, a specialized European distributor of technical chemicals. OYSI provides reliable supply chains for research institutions, pharmaceutical companies, and chemical manufacturers across Europe. Contact OYSI directly for availability, technical specifications, pricing information, and delivery options. Ensure your organization meets all regulatory requirements for purchasing and handling this regulated chemical substance before placing orders.

Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.