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| CAS No.: | 103-65-1 |
|---|---|
| Name: | Propylbenzene |
| Molecular Structure: | |
|
|
|
| Formula: | C9H12 |
| Molecular Weight: | 120.194 |
| Synonyms: | 1-Phenylpropane;1-Propylbenzene;Isocumene;NSC 16941;n-Propylbenzene; |
| EINECS: | 203-132-9 |
| Density: | 0.862 g/cm3 |
| Melting Point: | -99 °C(lit.) |
| Boiling Point: | 160.5 °C at 760 mmHg |
| Flash Point: | 42.1 °C |
| Solubility: | Slightly soluble in water, miscible with most organic solvents |
| Appearance: | Colourless or light yellow liquid |
| Hazard Symbols: |
 Xi, N, Xn
|
| Risk Codes: | 10-37-51/53-65 |
| Safety: | 24-37-61-62 |
| Transport Information: | UN 2364 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 2.63910 |
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| Conditions | Yield |
|---|---|
| With Pt-Sn-citrate; hydrogen In methanol at 50℃; under 3800 Torr; for 3h; var. temperatures; var. pressures; | 100% |
| With Pt-Sn-citrate; hydrogen In methanol at 50℃; under 3800 Torr; for 3h; | 100% |
| With C49H60BF2IrN5(1+)*C32H12BF24(1-); hydrogen In 1,2-dichloro-ethane at 20℃; for 0.166667h; Reagent/catalyst; Schlenk technique; | 100% |
| Conditions | Yield |
|---|---|
| With C28H18Co(1-)*K(1+)*2C4H10O2; hydrogen In toluene at 60℃; under 1500.15 Torr; for 24h; Temperature; Time; Reagent/catalyst; chemoselective reaction; | 100% |
| With iron(III) chloride; lithium aluminium tetrahydride; hydrogen In tetrahydrofuran at 18℃; under 750.075 Torr; for 20h; Inert atmosphere; Sealed tube; | 100% |
| In methanol for 0.5h; UV-irradiation; | 99% |
| Conditions | Yield |
|---|---|
| With hydrogen In ethanol at 39.84℃; under 760.051 Torr; for 5h; | 100% |
| With hydrogen In 1,4-dioxane at 200℃; under 15001.5 Torr; | 95.8% |
| Stage #1: 1-phenyl-propan-1-one With iron(III) chloride In methanol at 20℃; for 0.05h; Stage #2: In methanol at 20℃; for 0.166667h; chemoselective reaction; | 91% |
| Conditions | Yield |
|---|---|
| With hydrogen; sodium triethylborohydride In tetrahydrofuran under 30003 Torr; for 20h; Catalytic behavior; Inert atmosphere; | 100% |
| With water; zinc; chloro(1,5-cyclooctadiene)rhodium(I) dimer In 1,4-dioxane at 90℃; for 20h; | 99% |
| With [Fe(nacnac)dippCH2SiMe3]; N-butylamine; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane In benzene-d6 at 20℃; for 16h; Sealed tube; Schlenk technique; Glovebox; Inert atmosphere; | 99% |
- 3277-26-7
1,1,3,3-Tetramethyldisiloxane
- 70110-65-5
2-phenoxy-1-phenylpropane-1, 3-diol
- 103-65-1
Propylbenzene
| Conditions | Yield |
|---|---|
| With tris(pentafluorophenyl)borate; water In dichloromethane at 20℃; for 16h; Inert atmosphere; | 100% |
| Conditions | Yield |
|---|---|
| With chloro-trimethyl-silane; acetonitrile; sodium iodide In hexane for 24h; Ambient temperature; | 99% |
| With chloro-trimethyl-silane; acetonitrile; sodium iodide In hexane for 24h; Ambient temperature; | 99% |
| With hydrogen In ethanol at 80℃; under 2250.23 Torr; for 3h; Catalytic behavior; Temperature; Solvent; Inert atmosphere; | 94% |
| Conditions | Yield |
|---|---|
| With LiCrH4*2LiCl*2THF In tetrahydrofuran at 25℃; for 12h; | 99% |
| With indium(III) chloride; sodium tetrahydroborate In acetonitrile at 20℃; for 2h; | 95% |
| With sodium tetrahydroborate; water In methanol at 20℃; for 0.5h; | 87% |
- 993-07-7
trimethylsilan
A
- 104-53-0
3-phenyl-propionaldehyde
D
- 103-65-1
Propylbenzene
E
- 14629-60-8
trimethyl(3-phenylpropoxy)silane
| Conditions | Yield |
|---|---|
| In benzene-d6 react. of Fe complex and HSiMe3 in benzene, 90°C, 9 h; yields detd. by (1)H-NMR (C5H5Fe(CO)H(SiMe3)2; elem. anal.) and GL-chromy. (other products); | A 0% B 91% C 10% D 0% E 98% |
| Conditions | Yield |
|---|---|
| With hydrogen In methanol at 30℃; under 760.051 Torr; for 2h; | A 97% B 3% |
| With hydrogen; poly(amidoamine) dendron-stabilised Pd(0) nanoparticle In dichloromethane at 25℃; under 760.051 Torr; for 1h; | A 96% B 4% |
| With hydrogen; Et4N In 1,2-dimethoxyethane at 100℃; under 38000 Torr; for 18h; Product distribution; further unsaturated compounds of different types; | A 8% B 90% |
- 103-65-1
Propylbenzene
| Conditions | Yield |
|---|---|
| With samarium diiodide In tetrahydrofuran at 67℃; Irradiation; | 97% |
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- 103-85-51-Phenyl-2-thiourea
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- Total:14 Page 1 of 1 1
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Specification
The Isocumene with CAS registry number of 103-65-1 is also known as Benzene,propyl-. The IUPAC name is Propylbenzene. It belongs to product categories of Analytical Chemistry; Standard Solution of Volatile Organic Compounds for Water & Soil Analysis; Standard Solutions (VOC). Its EINECS registry number is 203-132-9. In addition, the formula is C9H12 and the molecular weight is 120.21. This chemical is a colourless or light yellow liquid that slightly soluble in water and miscible with most organic solvents. It may cause damage to health and should be sealed in ventilated, cool place away from fire, heat. What's more, this chemical can be used as solvent and organic synthesis intermediate.
Physical properties about Isocumene are: (1)ACD/LogP: 3.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.74; (4)ACD/LogD (pH 7.4): 3.74; (5)ACD/BCF (pH 5.5): 410.4; (6)ACD/BCF (pH 7.4): 410.4; (7)ACD/KOC (pH 5.5): 2583.08; (8)ACD/KOC (pH 7.4): 2583.08; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.494; (11)Molar Refractivity: 40.43 cm3; (12)Molar Volume: 138.7 cm3; (13)Surface Tension: 29.6 dyne/cm; (14)Density: 0.866 g/cm3; (15)Flash Point: 42.1 °C; (16)Enthalpy of Vaporization: 38.08 kJ/mol; (17)Boiling Point: 160.5 °C at 760 mmHg; (18)Vapour Pressure: 3.09 mmHg at 25 °C.
Preparation of Isocumene: it is prepared by reaction of N-methoxy-2-phenyl-butyramide. The reaction needs reagents Li, 4,4'-di-tert-butylbiphenyl and solvent tetrahydrofuran with other condition of heating for 2 hours. The yield is about 60%.
Uses of Isocumene: it is used to produce benzoic acid. The reaction occurs with reagent O2 and solvent CHCl3 with other condition of irradiation for 12 hours. The yield is about 80%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to respiratory system and flammable. It may cause lung damage if swallowed and is toxic to aquatic organisms that may cause long-term adverse effects in the aquatic environment. During using it, wear suitable gloves and avoid contact with skin. Avoid release to the environment. If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCCC1=CC=CC=C1
2. InChI: InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
3. InChIKey: ODLMAHJVESYWTB-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LCLo | inhalation | 20gm/m3 (20000mg/m3) | BEHAVIORAL: GENERAL ANESTHETIC LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION CARDIAC: OTHER CHANGES | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 143, Pg. 223, 1929. |
| rat | LC50 | inhalation | 65000ppm/2H (65000ppm) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 34, 1986. | |
| rat | LD50 | oral | 6040mg/kg (6040mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |