4-(2-Methyl-2-propanyl)phenol

Basic Information

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CAS Number

98-54-4

Molecular Formula

C10H14O

Molecular Weight

150.22 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Hydrocarbons

Basic Physical Properties

Melting Point

96-101 °C

Boiling Point

236-238 °C

Density

0.908 g/mL at 25 °C

Water Solubility

8.7 g/L (20 ºC)

Solubility

ethanol: soluble50mg/mL, clear, colorless

Refractive Index

1.4787

Vapor Pressure

1 mmHg ( 70 °C)

SMILES

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CC(C)(C)c1ccc(O)cc1

InChI

InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

InChIKey

QHPQWRBYOIRBIT-UHFFFAOYSA-N

LogP

2.689700000000001

pKa

10.23(at 25℃)

Topological Polar Surface Area

20.23 Å²

Hydrogen Bond Donor/Acceptor

1 / 1

Complexity

115

Safety Information

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GHS Hazard Pictograms

H315

H318

H335

H411

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H318 Causes serious eye damage
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

H411 Toxic to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Hazard Class

Class 8 Class 8

Stability

Stable. Incompatible with copper, steel, bases, acid chlorides, acid anhydrides, oxidizing agents.

Sensitiveness

photosensitive

Explosive Limit

0.8-5.3%(V)

Toxicity

LD50 orally in rats: 3.25 ml/kg (Smyth)

Synonyms & References

English

4-(1,1-Dimethylethyl)phenol
4-tert-butylphenol
4-(1,1-DIMETHYL-1-ETHYL)PHENOL
4-(A A-DIMETHYLETHYL)PHENOL
4-TERTIARY BUTYL PHENOL
BUTYLPHEN PARA-TERT-BUTYLPHENOL
PARA-TERT-BUTYLPHENOL PTBP
P-T-BUTYLPHENOL
P-TERT-BUTYLPHENOL
1-Hydroxy-4-tert-butylbenzene
2-(p-Hydroxyphenyl)-2-methylprpane
4-(1,1-dimethylethyl)-pheno
4-Hydroxy-1-tert-butylbenzene
4-t-Butylphenol Lowinox 070 Lowinox PTBT
p-(tert-butyl)-pheno Phenol, 4-(1,1-dimethylethyl)-
Phenol, 4-tert-butyl-
p-terc.Butylfenol
t-Butylphenol
ucarbutylphenol4-t
4-tert-Butylphenol Zone Refined (number of passes:19)
P-tert-Butylphenol (PTBP)
4-(tert-Butyl)phenol
4-tret-Butylphenol
TBHQ

MDL Number

MFCD00002367

Customs Code

2907199090

FAQ

What are the physical and chemical properties of 4-(2-Methyl-2-propanyl)phenol (CAS: 98-54-4)?

4-(2-Methyl-2-propanyl)phenol (CAS: 98-54-4) is a white to off-white crystalline solid with a molecular weight of approximately 156.23 g/mol. It has a density of about 1.08 g/cm³ and a melting point of around 46-47°C. Solubility in water is low, with a solubility of about 0.22 g/100 mL at 20°C. It is reactive towards bases and oxidizing agents, and is insoluble in common organic solvents such as acetone and dichloromethane.

How is 4-(2-Methyl-2-propanyl)phenol (CAS: 98-54-4) typically synthesized?

4-(2-Methyl-2-propanyl)phenol can be synthesized via the reduction of 4-(2-methyl-2-propanyloxymethyl)phenyl ketone. Common reduction methods include the use of sodium borohydride or lithium aluminum hydride. The reaction typically yields a high selectivity and good to excellent purity, with yields ranging from 70-95% depending on the specific method used.

What industries use 4-(2-Methyl-2-propanyl)phenol (CAS: 98-54-4)?

4-(2-Methyl-2-propanyl)phenol (CAS: 98-54-4) is utilized in various industries. It is employed in the pharmaceutical industry for the synthesis of certain drugs, in the polymer industry as a precursor for creating functionalized polymers, and in the sensor industry for specific chemical sensing applications. Additionally, it has applications in the semiconductor industry as a cleaning agent or precursor material.

What precautions should be taken when handling 4-(2-Methyl-2-propanyl)phenol (CAS: 98-54-4)?

Proper handling of 4-(2-Methyl-2-propanyl)phenol (CAS: 98-54-4) requires the use of appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The substance should be handled in a well-ventilated area or fume hood. Spills should be cleaned up carefully, ensuring the use of appropriate containment and disposal methods. The Safety Data Sheet (SDS) should be consulted for specific details on handling and storage. Exposure to heat or strong oxidizing agents could cause a fire or explosion, so these should be avoided.