4-tert-butylbenzoic acid

C11H14O2

CAS98-73-7
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
Danger

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Identification

CAS Number
98-73-7
EC Number
202-696-3
UN Number
3077
Index Number
607-698-00-1
PubChem CID
7403

Physical-chemical properties

Molecular Formula
C11H14O2
Molar Mass
178.23 g/mol
IUPAC Name
4-tert-butylbenzoic acid

Chemical Identifiers

InChI
InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChI Key
KDVYCTOWXSLNNI-UHFFFAOYSA-N

Overview

4-tert-butylbenzoic acid (CAS 98-73-7) is an aromatic carboxylic acid derivative featuring a bulky tert-butyl substituent that influences its chemical and physical properties. This organic compound belongs to the family of substituted benzoic acids, where the para position of the benzene ring carries a tert-butyl group. The molecular structure C11H14O2 combines the reactive carboxylic acid functionality with the steric hindrance provided by the bulky tert-butyl substituent, resulting in unique reactivity patterns and applications in industrial chemistry. The compound appears as a white to off-white crystalline solid at room temperature, with moderate solubility in organic solvents and limited water solubility due to its hydrophobic tert-butyl group. From a safety perspective, 4-tert-butylbenzoic acid requires careful handling as it is classified under multiple hazard categories. The substance carries a Repr. 1B classification indicating potential reproductive toxicity, along with Acute Tox. 4 for acute toxicity concerns and STOT RE 1 for specific target organ toxicity following repeated exposure. The GHS08 and GHS07 pictograms reflect these serious health hazards, necessitating appropriate personal protective equipment and engineering controls during handling and processing. Industrial applications of 4-tert-butylbenzoic acid include its use as an intermediate in pharmaceutical synthesis, where its carboxylic acid group serves as a key functional handle for further derivatization. The compound also finds application in specialty polymer chemistry and as a building block for advanced materials. Unlike simpler aromatic compounds such as diphenyldiazene, the steric bulk of the tert-butyl group provides unique selectivity advantages in synthetic applications. OYSI maintains reliable supply chains for 4-tert-butylbenzoic acid to support diverse industrial applications across European markets.

Safety & Classification

Danger
Classification:

Repr. 1B; Acute Tox. 4; STOT RE 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H302

Harmful if swallowed.

H372

Causes damage to organs through prolonged or repeated exposure.

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 Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name4-tert-Butylbenzoesäure
Marine PollutantNo

Frequently Asked Questions

What is 4-tert-butylbenzoic acid?

4-tert-butylbenzoic acid is an aromatic carboxylic acid with the molecular formula C11H14O2 and CAS number 98-73-7. This organic compound features a benzoic acid structure with a tert-butyl group attached at the para position. With a molecular weight of 178.23 g/mol, it is classified as a hazardous substance with reproductive toxicity, acute toxicity, and specific target organ toxicity properties.

What are the physicochemical properties of 4-tert-butylbenzoic acid?

4-tert-butylbenzoic acid is typically a white to off-white crystalline solid at room temperature. As an aromatic carboxylic acid, it exhibits limited solubility in water but dissolves readily in organic solvents such as alcohols, ethers, and aromatic hydrocarbons. The compound has a characteristic aromatic odor and demonstrates typical carboxylic acid properties including acidity and the ability to form salts with bases.

What is 4-tert-butylbenzoic acid used for?

4-tert-butylbenzoic acid is primarily used as an intermediate in organic synthesis and pharmaceutical manufacturing. It serves as a building block for producing various chemical compounds, including pharmaceuticals, agrochemicals, and specialty chemicals. The compound is also utilized in research and development applications, particularly in medicinal chemistry and materials science. Its unique structure makes it valuable for creating derivatives with specific biological or chemical properties.

How to handle 4-tert-butylbenzoic acid safely?

4-tert-butylbenzoic acid must be handled with extreme caution due to its reproductive toxicity (Repr. 1B) and acute toxicity classifications. Essential personal protective equipment includes chemical-resistant gloves, safety goggles, and protective clothing. Work should be conducted in well-ventilated areas or under fume hoods. Avoid inhalation, skin contact, and ingestion. Pregnant women should not handle this substance. Emergency shower and eyewash stations should be readily accessible.

How to store 4-tert-butylbenzoic acid properly?

4-tert-butylbenzoic acid should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Keep containers away from strong bases, oxidizing agents, and reducing agents. Storage areas should be equipped with appropriate containment measures and restricted to authorized personnel only. Maintain storage temperatures as recommended by the supplier and ensure proper labeling with hazard information.

What to do in case of contact with 4-tert-butylbenzoic acid?

Immediate action is required upon contact with 4-tert-butylbenzoic acid. For skin contact, remove contaminated clothing and rinse thoroughly with water for at least 15 minutes. If inhaled, move to fresh air immediately. For eye contact, flush with clean water for 15 minutes while holding eyelids open. If ingested, do not induce vomiting and seek immediate medical attention. Always consult a physician after any exposure incident.

How to dispose of 4-tert-butylbenzoic acid appropriately?

4-tert-butylbenzoic acid waste must be disposed of through licensed hazardous waste disposal companies in accordance with local, national, and EU regulations. The substance cannot be disposed of in regular waste streams due to its hazardous classification. Container disposal should follow the same protocols as the chemical itself. Maintain proper documentation of disposal activities and ensure compliance with REACH and waste framework directive requirements.

How to transport 4-tert-butylbenzoic acid?

4-tert-butylbenzoic acid is classified as ADR Class 9 (Miscellaneous dangerous substances), Packing Group III for transportation purposes. This classification requires specific packaging, labeling, and documentation requirements for road transport. Shipments must comply with dangerous goods regulations, including proper packaging instructions, hazard labels, and transport documentation. Only authorized carriers experienced in hazardous materials transport should handle shipments.

Is 4-tert-butylbenzoic acid subject to specific regulations?

4-tert-butylbenzoic acid is subject to comprehensive EU chemical regulations including REACH registration requirements and CLP classification and labeling obligations. The substance's reproductive toxicity classification (Repr. 1B) subjects it to authorization and restriction considerations under REACH. Safety data sheets must be provided to professional users, and workplace exposure limits may apply. Regular review of regulatory status is essential as requirements may evolve.

Where to buy 4-tert-butylbenzoic acid in Europe?

4-tert-butylbenzoic acid is available through OYSI, a specialized European distributor of technical chemicals. As professional chemical suppliers, OYSI can provide this regulated substance to qualified industrial and research customers with proper documentation and safety data sheets. Purchase requires verification of legitimate industrial or research use due to the substance's hazardous classification and regulatory requirements under European chemical legislation.

Data Sources

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