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98-73-7

Basic Information
CAS No.: 98-73-7
Name: 4-tert-Butylbenzoic acid
Molecular Structure:
Molecular Structure of 98-73-7 (4-tert-Butylbenzoic acid)
Formula: C11H14O2
Molecular Weight: 178.23
Synonyms: 4-tert-butyl benzoic Acid(PTBBA);p-t-Butylbenzoic acid (PTBBA);P-Tert ¨Cbutylbenzoic Acid;P-tect-butylbenzoic acid;4-Tert-Butyl Benzois Acid(PTBBA);4-tert-butylbenzoic acid;ptbba;internal lubricant;Para-tert-butylbenzoic acid(PTBBA);Description of 4-Tert-Butylbenzoic Acid(PTBBA);P-tert-butyl Benzoic Acid;p-tert-Butylbenzoic acid calcium salt;Magnesium p-t-butylbenzoate;p-tert-Butyl benzoic acid, sodium salt;Benzoic acid, p-tert-butyl-, zinc salt;Benzoic acid, 4-(1,1-dimethylethyl)-, potassium salt;Kyselina p-terc.butylbenzoova [Czech];4-tert-butylbenzoate; zinc(+2) cation;barium(+2) cation; 4-tert-butylbenzoate;Calcium 4-(1,1-dimethylethyl)benzoate;Aluminium 4-(1,1-dimethylethyl)benzoate;Sodium p-tert-butylbenzoate;p-tert-Butyl benzoic acid, potassium salt;Benzoic acid, 4-(1,1-dimethylethyl)-, calcium salt;Benzoic acid, 4-(1,1-dimethylethyl)-, sodium salt;4-tert-butylbenzoate;Potassium p-tert-butylbenzoate;Benzoic acid, 4-(1,1-dimethylethyl)-, aluminum salt;p-t-Butylbenzoic acid, calcium salt;Benzoic acid, 4-(1,1-dimethylethyl)-, zinc salt;Zinc p-t-butylbenzoate;p-tert-Butylbenzoic acid, potassium salt;Calcium p-t-butylbenzoate;aluminum(+3) cation; 4-tert-butylbenzoate;Benzoic acid, 4-(1,1-dimethylethyl)-, barium salt;p-tert-Butylbenzoic acid;Benzoic acid, 4-(1,1-dimethylethyl)-, magnesium salt;4-(Dimethylethyl)benzoic acid, sodium salt;potassium 4-tert-butylbenzoate;Benzoic acid, 4-tert-butyl-;4-09-00-01884 (Beilstein Handbook Reference);Barium 4-(1,1-dimethylethyl)benzoate;P-T-Butylbenzoic Acid;
EINECS: 202-696-3
Density: 1.056 g/cm3
Melting Point: 162-165 °C(lit.)
Boiling Point: 283.3 °C at 760 mmHg
Flash Point: 134.9 °C
Solubility: water: 0.07 g/L (20 oC)
Appearance: white to slightly yellow flakes
Hazard Symbols: HarmfulXn,DangerousN,ToxicT
Risk Codes: 20/22-62-51/53-48/20/21/22-24
Safety: 22-24/25-61-45-36/37/39-28A
Transport Information: UN 2811 6.1/PG 3
PSA: 37.30000
LogP: 2.68230
Downstream Products
63767-85-1
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Chemistry


IUPAC Name: 4-tert-Butylbenzoic acid
Molecular Formula: C11H14O2
Molecular Weight: 178.23 g/mol
SMILES: O=C(O)c1ccc(cc1)C(C)(C)C Copy 
InChI: InChI=1/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
EINECS: 202-696-3
Classification Code: Reproductive Effect
Product Categories: Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organics; OPLAS; C11 to C12; Carbonyl Compounds; Carboxylic Acids
Index of Refraction: 1.523 
Molar Refractivity: 51.57 cm
Molar Volume: 168.6 cm3
Surface Tension: 37.5 dyne/cm 
Density: 1.056 g/cm
Flash Point: 134.9 °C 
Enthalpy of Vaporization: 55.16 kJ/mol 
Boiling Point: 283.3 °C at 760 mmHg 
Water Solubility: 0.07 g/L (20 °C)
Melting Point: 162-165 °C(lit.)
Vapour Pressure of 4-tert-Butylbenzoic acid (CAS NO.98-73-7): 0.0015 mmHg at 25 °C

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 242mg/kg (242mg/kg) BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BLOOD: HEMORRHAGE
BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.
mouse LD50 oral 568mg/kg (568mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

BEHAVIORAL: TREMOR

BLOOD: HEMORRHAGE
BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.
rabbit LD50 skin > 900mg/kg (900mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.
rat LC50 inhalation > 1900mg/m3/4H (1900mg/m3)   United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0382-0440S,
rat LD50 intravenous > 200mg/kg (200mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.
rat LD50 oral 473mg/kg (473mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.
rat LD50 skin 300mg/kg (300mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Moderately toxic by ingestion. Experimental reproductive effects. An irritant. Combustible when exposed to heat or flame. Incompatible with oxidizing materials. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes:HarmfulXn,DangerousN,ToxicT
Risk Statements: 20/22-62-51/53-48/20/21/22-24 
R20/22:Harmful by inhalation and if swallowed. 
R62:Risk of impaired fertility. 
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 
R48:Danger of serious damage to health by prolonged exposure. 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. 
R24:Toxic in contact with skin.
Safety Statements: 22-24/25-61-45-36/37/39-28A 
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes. 
S61:Avoid release to the environment. Refer to special instructions / safety data sheets. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S28:After contact with skin, wash immediately with plenty of soap-suds.
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
RTECS: DG4708000
HazardClass: 6.1
PackingGroup of 4-tert-Butylbenzoic acid (CAS NO.98-73-7): III

Specification

  4-tert-Butylbenzoic acid (CAS NO.98-73-7), its Synonyms are p-tert-Butylbenzoic acid ; Benzoic acid, 4-(1,1-dimethylethyl)- ; Benzoic acid, 4-tert-butyl- ; Benzoic acid, p-tert-butyl- ; Kyselina p-terc.butylbenzoova . It is white to slightly yellow flakes.