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| CAS No.: | 538-93-2 |
|---|---|
| Name: | Isobutylbenzene |
| Article Data: | 166 |
| Molecular Structure: | |
|
|
|
| Formula: | C10H14 |
| Molecular Weight: | 134.221 |
| Synonyms: | Benzene,isobutyl- (8CI);(2-Methylpropyl)benzene;2-Methyl-1-phenylpropane; |
| EINECS: | 208-706-2 |
| Density: | 0.862 g/cm3 |
| Melting Point: | -51 °C(lit.) |
| Boiling Point: | 175.4 °C at 760 mmHg |
| Flash Point: | 49.9 °C |
| Solubility: | insoluble in water |
| Appearance: | Clear colourless liquid |
| Hazard Symbols: |
 Xi, N
|
| Risk Codes: | 10-36/37/38-50/53 |
| Safety: | 26-36-61-60 |
| Transport Information: | UN 3295 |
| PSA: | 0.00000 |
| LogP: | 2.88510 |
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- 548773-13-32-amino-4,6-dimethylpyrimidine-5-carboxylic acid
| Conditions | Yield |
|---|---|
| With indium(III) chloride; diphenylsilyl chloride In 1,2-dichloro-ethane at 80℃; for 3h; | 99% |
| With phosphorus; hydrogen iodide; iodine | |
| With hydrogen; pyrographite at 300℃; | |
| With platinum on activated charcoal; hydrogen at 300℃; | |
| Multi-step reaction with 3 steps 1: 0 °C / Einleiten von HCl 2: magnesium; diethyl ether / Behandlung der erhaltenen Grignard-Verbindung mit Deutero-essigsaeure 3: platinum; ethanol / Hydrogenation View Scheme |
- 65693-16-5
(2E)-2-methyl-3-phenylallyl acetate
- 538-93-2
1-phenyl-2-methylpropane
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; nickel dichloride In methanol at 0℃; for 0.166667h; | 95% |
| Conditions | Yield |
|---|---|
| With iron(II) chloride tetrahydrate; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In tetrahydrofuran at 70℃; for 3h; Inert atmosphere; | 92% |
- 253185-03-4, 253185-04-5
tert-butylbenzene
- 30513-14-5
{Rh-bis(1,2-bis(diphenylphosphino)ethane))}ClO4
A
- 29189-87-5
hydrido{1,2-bis-(diphenylphosphino)ethane}rhodium
B
- 538-93-2
1-phenyl-2-methylpropane
| Conditions | Yield |
|---|---|
| In benzonitrile Electrolysis; GC-MS; | A 90% B 10% |
| Conditions | Yield |
|---|---|
| With 1-methyl-pyrrolidin-2-one; palladium diacetate; tricyclohexylphosphine In tetrahydrofuran at 20℃; for 20h; Kumada coupling; | 72% |
| Conditions | Yield |
|---|---|
| With di-tert-butyl peroxide; (4-diphenylsilylphenyl)diphenylsilane at 140℃; for 15h; | 71% |
| With di-tert-butyl peroxide; (4-diphenylsilylphenyl)diphenylsilane at 140℃; for 15h; Product distribution; alcohol deoxygenation via acetate; reaction with Ph3SiH; | 71% |
- 53403-04-6
(+)-(1S,2S)-1-methyl-2-phenylcyclopropane
- 538-93-2
1-phenyl-2-methylpropane
| Conditions | Yield |
|---|---|
| With C9H24B11N2(1+)*C24BF20(1-); hydrogen In benzene at 80℃; for 24h; Autoclave; | 70% |
- 29817-09-2, 22664-13-7
1-methylene-2-phenylcyclopropane
A
- 538-93-2
1-phenyl-2-methylpropane
B
- 104-51-8
1-butylbenzene
C
- 135-98-8, 36383-15-0
sec-Butylbenzene
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In 2,2,4-trimethylpentane Thermodynamic data; ΔHH; | A 31.47% B 64.69% C 3.84% |
A
- 538-93-2
1-phenyl-2-methylpropane
B
- 19838-99-4
1,2-bis(2-methyl-1-phenylpropylidene)hydrazine
| Conditions | Yield |
|---|---|
| With potassium hydroxide In 2,2'-[1,2-ethanediylbis(oxy)]bisethanol at 140℃; for 4h; Wolff-Kishner Reduction; | A 53% B 30% |
- 538-93-2
1-phenyl-2-methylpropane
| Conditions | Yield |
|---|---|
| With 2-(2'-pyridyl)benzimidazole; diphenylsilane; magnesium chloride; nickel dichloride; zinc In N,N-dimethyl acetamide at 40℃; Inert atmosphere; Schlenk technique; | 52% |
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- 68-19-9Cyanocobalamin
- Total:23 Page 1 of 1 1
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Chemistry
Molecule structure of Isobutylbenzene (CAS NO.538-93-2):
IUPAC Name: 2-Methylpropylbenzene
Molecular Weight: 134.21816 g/mol
Molecular Formula: C10H14
Melting Point: -51 °C(lit.)
Boiling Point: 175.4 °C at 760 mmHg
Density: 0.853 g/mL at 25 °C(lit.)
Flash Point: 49.9 °C
Storage Temp.: flammables area
Water Solubility: insoluble
Index of Refraction: 1.49
Molar Refractivity: 45.02 cm3
Molar Volume: 155.6 cm3
Surface Tension: 28.8 dyne/cm
XLogP3: 3.9
Rotatable Bond Count: 2
Exact Mass: 134.10955
MonoIsotopic Mass: 134.10955
Canonical SMILES: CC(C)CC1=CC=CC=C1
InChI: InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey: KXUHSQYYJYAXGZ-UHFFFAOYSA-N
EINECS: 208-706-2
Uses
Isobutylbenzene (CAS NO.538-93-2) is used in the produced the drug of ibuprofen that can be used in analgesia, antipyretic antiphlogistic.It is also used in organic synthesis.
Toxicity Data With Reference
| 1. | orl-rat LDLo:5000 mg/kg | 28ZRAQ Toxicology and Biochemistry of Aromatic Hydrocarbons Gerarde, H.,New York, NY.: Elsevier,1960,56. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Hazard Codes: 
Xi, 
N
Risk Statements: 10-36/37/38-50/53
R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
R50/53:Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 26-36-61-60
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
S60:This material and its container must be disposed of as hazardous waste.
RIDADR: UN 3295 3/PG 3
WGK Germany: 3
RTECS: DA3550000
HazardClass: 3
PackingGroup: III
Mildly toxic by ingestion. An irritant and possibly narcotic. Flammable liquid when exposed to heat, sparks, or flame. Can react with oxidizing materials. Moderate explosion hazard when exposed to heat or flame. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and fumes.
Specification
Isobutylbenzene (CAS NO.538-93-2) is also named as (2-Methylpropyl)benzene ; 1-Phenyl-2-methylpropane ; 2-Methyl-1-phenylpropane ; 2-Phenyl-2-methylpropane ; 4-05-00-01042 (Beilstein Handbook Reference) ; BRN 1852218 ; NSC 24848 ; Benzene, (2-methylpropyl)- ; Benzene, isobutyl- . Isobutylbenzene (CAS NO.538-93-2) is colorless liquid. It is insoluble in water, soluble in alcohol, ether, benzene and acetone. It is toxic. It is flammable. So the storage environment should be ventilate, low-temperature and dry. Keep Isobutylbenzene separate from oxidant.