CAS No.99-89-8,4-Isopropylphenol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	99-89-8
Name:	4-Isopropylphenol
Article Data:	135

Formula:	C₉H₁₂O
Molecular Weight:	136.194
Synonyms:	Phenol,p-isopropyl- (8CI);4-(1-Methylethyl)phenol;4-Isopropylphenol;Australol;NSC1888;p-Cumenol;p-Isopropylphenol;
EINECS:	202-798-8
Density:	0.987 g/cm³
Melting Point:	59-62 ºC
Boiling Point:	208.6 °C at 760 mmHg
Flash Point:	95.3 °C
Solubility:	Slightly soluble in water, soluble in ethanol and ethyl ether
Appearance:	white to beige crystalline solid
Hazard Symbols:	C
Risk Codes:	22-34-43-52/53
Safety:	26-36/37/39-45-61
Transport Information:	UN 2430
PSA:	20.23000
LogP:	2.51560

Synthetic route

: 4132-79-0
4-isopropyl-phenetole

: 99-89-8
4-Isopropylphenol

Conditions

Conditions	Yield
With 1-n-butyl-3-methylimidazolim bromide at 200 - 220℃; for 0.5h; Microwave irradiation; Inert atmosphere;	99%
With hydrogen iodide

: 4132-48-3
1-methoxy-4-(1-methylethyl)benzene

: 99-89-8
4-Isopropylphenol

Conditions

Conditions	Yield
With 1-n-butyl-3-methylimidazolim bromide at 220℃; for 0.666667h; Inert atmosphere; Microwave irradiation;	98%
With trimethylsilyl iodide at 105 - 114℃; for 0.25h; Microwave irradiation; Inert atmosphere;	92%
With tetrachlorosilane; borontrifluoride acetic acid; lithium iodide In toluene; acetonitrile at 70℃; for 10h;	89%
With hydrogen iodide

: 16152-51-5
(4-isopropylphenyl)boronic acid

: 7722-84-1
dihydrogen peroxide

: 99-89-8
4-Isopropylphenol

Conditions

Conditions	Yield
With ammonium bicarbonate In water at 20℃; for 2h; Schlenk technique;	97%

: 25237-77-8
(4-isopropylphenoxy)trimethylsilane

: 99-89-8
4-Isopropylphenol

Conditions

Conditions	Yield
With methanol; 1,3-disulfonic acid imidazolium hydrogen sulfate at 20℃; for 0.0666667h; Green chemistry;	96%
With poly (ethylene glycol)-sulfonated sodium montmorillonite nanocomposite In methanol at 20℃; for 0.166667h;	91%

: 28530-35-0
4-propoxycumene

: 99-89-8
4-Isopropylphenol

Conditions

Conditions	Yield
With 1-n-butyl-3-methylimidazolim bromide at 200 - 220℃; for 0.5h; Microwave irradiation; Inert atmosphere;	96%

: 16152-51-5
(4-isopropylphenyl)boronic acid

: 99-89-8
4-Isopropylphenol

Conditions

Conditions	Yield
With dihydrogen peroxide In ethanol at 20℃; for 0.166667h;	96%
With iron(III) oxide; oxygen In tetrahydrofuran Irradiation;	95%
With iron(III) oxide; oxygen In tetrahydrofuran at 20℃; Irradiation;	95%

: 1338215-41-0
[2-(4-isopropylphenoxy)ethyl]trimethylsilane

: 99-89-8
4-Isopropylphenol

Conditions

Conditions	Yield
Stage #1: [2-(4-isopropylphenoxy)ethyl]trimethylsilane With cesium fluoride In N,N-dimethyl-formamide at 60℃; for 1h; Inert atmosphere; Stage #2: With water In N,N-dimethyl-formamide Inert atmosphere;	88%

: 41485-62-5
4-isopropylphenyl lithium

: 99-89-8
4-Isopropylphenol

Conditions

Conditions	Yield
With titanium(IV) isopropylate; tert.-butylhydroperoxide In diethyl ether at -78℃; for 12h;	80%

: 4-hydroxy-4-isopropylcyclohexa-2,5-dien-1-one

: 99-89-8
4-Isopropylphenol

Conditions

Conditions	Yield
With sodium hydride; bis(pinacol)diborane In 1,2-dichloro-ethane at 70℃; for 12h; Inert atmosphere;	77%

: 127-91-3
(1R,5R)-(+)-β-pinene

A: 99-89-8
4-Isopropylphenol

B: 77982-63-9
nopinone

Conditions

Conditions	Yield
Stage #1: (1R,5R)-(+)-β-pinene With ozone In methanol Stage #2: With iron(III) chloride hexahydrate In methanol at 60℃; for 2h;	A 15% B 70%

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD

Specification

The IUPAC name of p-Isopropylphenol is 4-propan-2-ylphenol. With the CAS registry number 99-89-8, it is also named as 1-Hydroxy-4-isopropylbenzene. It is white to beige crystalline solid which is slightly soluble in water, soluble in ethanol and ethyl ether. In addition, thischemical is toxic and flammable. When heated to decomposition it emits acrid smoke and fumes. So the storage environment should be ventilate, low-temperature and dry. Keep p-Isopropylphenol separate from oxidant.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 2.82; (5)ACD/BCF (pH 5.5): 81.99; (6)ACD/BCF (pH 7.4): 81.86; (7)ACD/KOC (pH 5.5): 815.63; (8)ACD/KOC (pH 7.4): 814.34; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.525; (13)Molar Refractivity: 42.31 cm³; (14)Molar Volume: 137.9 cm³; (15)Polarizability: 16.77×10^-24 cm³; (16)Surface Tension: 35.7 dyne/cm; (17)Enthalpy of Vaporization: 46.3 kJ/mol; (18)Vapour Pressure: 0.147 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 2; (21)Exact Mass: 136.088815; (22)MonoIsotopic Mass: 136.088815; (23)Topological Polar Surface Area: 20.2; (24)Heavy Atom Count: 10; (25)Complexity: 90.9.

Preparation of p-Isopropylphenol: It can be obtained by C9H11Li. This reaction needs reagent tBuOOH and Ti(OiPr)₄ and solvent diethyl ether at temperature of -78 °C. The reaction time is 12 hours. The yield is 80%.

Uses of p-Isopropylphenol: It is used in organic synthesis. For example: it can react with trichloromethane to get 2-hydroxy-5-isopropyl-benzaldehyde. This reaction which is Reimer-Tiemann reaction needs reagent sodium hydroxide and solvent ethanol and H₂O at temperature of 70 °C.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. It may cause sensitization by skin contact and may cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) And people should avoid release it to the environment.

People can use the following data to convert to the molecule structure.
1. SMILES:Oc1ccc(cc1)C(C)C
2. InChI:InChI=1/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	40mg/kg (40mg/kg)	BEHAVIORAL: SLEEP	Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980.
mouse	LD50	oral	875mg/kg (875mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 46(1), Pg. 94, 1981.
mouse	LDLo	intraperitoneal	250mg/kg (250mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 5, Pg. 339, 1953.