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Home> Encyclopedia > Hot Product Listed 4   > 4-tert-Butylbenzoic acid
98-73-7 structure

4-tert-Butylbenzoic acid

Iupac Name:4-tert-butylbenzoic acid
CAS No.:98-73-7
EINECS(EC#): 202-696-3
Molecular Weight:178.22766
Molecular Formula:C11H14O2 (isomer)
Names and Identifiers
Synonyms

Butylbenzoicacid PTBBA

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)
InChkey
KDVYCTOWXSLNNI-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)C1=CC=C(C=C1)C(=O)O
Properties
Appearance
white to slightly yellow flakes
Density
0.6
Melting Point
164-167℃
Boiling Point
283.3 oC at 760 mmHg
Flash Point
180℃
Solubility
0.07 g/L (20 oC)
Color/Form
NEEDLES FROM DILUTE ALCOHOL
Stability
Stable under normal temperatures and pressures.
HS Code
29163900
Storage temp
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Spectral properties
MAX ABSORPTION (ALCOHOL 0.01 N HCL): 237.5 NM (LOG E= 4.21)
IR: 1129 (Coblentz Society Spectral Collection)
UV: 732 (Sadtler Research Laboratories Spectral Collection)
NMR: 158 (Sadtler Research Laboratories Spectral Collection)
MASS: 1207 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
Safety and Handling
Hazard Codes
T
Risk Statements
R20/22;R24;R48/20/21/22;R51/53;R62
Safety Statements
S28;S36/37/39;S45;S61
HazardClass
6.1
Safety

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

Toxicity

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.

PackingGroup
III
Transport
UN 2811
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.

Report

Reported in EPA TSCA Inventory.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Specific target organ toxicity \u2013 repeated exposure, Category 1

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H372 Causes damage to organs through prolonged or repeated exposure

H360F

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P314 Get medical advice/attention if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:178.22766g/mol
  • Molecular Formula:C11H14O2
  • XLogP3-AA:3.9
  • Exact Mass:178.09938
  • Monoisotopic Mass:178.09938
  • Complexity:183
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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