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| CAS No.: | 98-73-7 |
|---|---|
| Name: | 4-tert-Butylbenzoic acid |
| Article Data: | 193 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C11H14O2 |
| Molecular Weight: | 178.231 |
| 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: |
 Xn, N, T
|
| 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 |
| Conditions | Yield |
|---|---|
| With hydrogen bromide; oxygen In acetonitrile at 20℃; for 5h; UV-irradiation; | 100% |
| With tert.-butylhydroperoxide; potassium tert-butylate In water at 60℃; for 5h; | 96% |
| With N-Bromosuccinimide; oxygen In ethyl acetate at 20℃; Irradiation; | 93% |
| Conditions | Yield |
|---|---|
| With hydrogen bromide; oxygen In ethyl acetate at 20℃; for 10h; UV-irradiation; | 100% |
| With 2-chloroanthracene-9,10-dione; water; oxygen; trifluoroacetic acid In ethyl acetate for 24h; Irradiation; | 99% |
| With sulfuric acid; ozone; acetic acid; manganese(II) acetate at 16℃; for 1.66667h; | 98% |
4-(1,1-dimethylethyl)benzoic acid
| Conditions | Yield |
|---|---|
| With aminomethyl resin-supported N-propylbarbituric acid; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 20℃; | 100% |
4-(1,1-dimethylethyl)benzoic acid
| Conditions | Yield |
|---|---|
| With aminomethyl resin-supported N-propylbarbituric acid; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 20℃; | 100% |
4-(1,1-dimethylethyl)benzoic acid
| Conditions | Yield |
|---|---|
| With aminomethyl resin-supported N-propylbarbituric acid; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 60℃; | 100% |
| Conditions | Yield |
|---|---|
| With bromine; oxygen In acetonitrile for 10h; Irradiation; | 99% |
| With N-Bromosuccinimide; oxygen In acetonitrile at 20℃; under 760 Torr; for 1h; Irradiation; | 99% |
| With sodium bromate; sodium hydrogen sulfate In acetonitrile for 20h; Heating; | 95% |
1-(4-(tert-butyl)phenyl)ethane-1,2-diol
4-(1,1-dimethylethyl)benzoic acid
| Conditions | Yield |
|---|---|
| With oxygen; sodium methylate; silver trifluoromethanesulfonate In tetrahydrofuran; methanol at 37℃; under 760.051 Torr; Sealed tube; | 99% |
| With 2-chloroanthracene-9,10-dione; oxygen In ethyl acetate for 20h; Irradiation; | 80% |
methyl 4-tert-butylbenzoate
4-(1,1-dimethylethyl)benzoic acid
| Conditions | Yield |
|---|---|
| With iodine; aluminium In acetonitrile at 80℃; for 18h; | 98% |
N,N'-bis-(4-tert-butyl-benzylidene)-hydrazine
4-(1,1-dimethylethyl)benzoic acid
| Conditions | Yield |
|---|---|
| With poly(diselanediyl-1,2-phenylene); dihydrogen peroxide In tetrahydrofuran for 75h; Heating; | 97% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-tert-Butylphenylacetylene With tert.-butylhydroperoxide; iron(III) chloride hexahydrate; sodium hydroxide In water at 80℃; for 10h; Stage #2: With hydrogenchloride In water at 20℃; | 96% |
| With oxone; sodium hydrogencarbonate In water; acetonitrile at 20℃; for 7h; | 94% |
| With Oxone; trifluoroacetic acid In 1,4-dioxane for 10h; Reflux; Green chemistry; | 87% |
| With carbon tetrabromide; water; oxygen In ethyl acetate for 10h; Irradiation; | 71% |
| With hydroxylamine hydrochloride; iodine In dimethyl sulfoxide at 100℃; for 8h; | 61% |
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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 cm3
Molar Volume: 168.6 cm3
Surface Tension: 37.5 dyne/cm
Density: 1.056 g/cm3
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
| 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. |
Reported in EPA TSCA Inventory.
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:
Xn,
N,
T
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
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.
