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| CAS No.: | 768-56-9 |
|---|---|
| Name: | 4-Phenyl-1-butene |
| Molecular Structure: | |
|
|
|
| Formula: | C10H12 |
| Molecular Weight: | 132.205 |
| Synonyms: | 1-Butene,4-phenyl- (8CI);Benzene, 3-butenyl- (9CI);1-Phenyl-3-butene;3-Buten-1-ylbenzene;3-Butenylbenzene;NSC 65603; |
| EINECS: | 405-980-7 |
| Density: | 0.879 g/cm3 |
| Melting Point: | -70°C |
| Boiling Point: | 176.7 °C at 760 mmHg |
| Flash Point: | 60 °C |
| Appearance: | clear liquid |
| Hazard Symbols: |
 Xi, N
|
| Risk Codes: | 38-51/53 |
| Safety: | 37-61 |
| Transport Information: | UN 3295 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 2.80520 |
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| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran; diethyl ether at 20℃; for 0.25h; | 100% |
- 16520-62-0
4-Phenyl-1-butyne
- 768-56-9
4-Phenyl-1-butene
| Conditions | Yield |
|---|---|
| With sodium dodecylbenzenesulfonate; hydrogen; palladium diacetate In water at 25℃; under 760.051 Torr; for 1h; | 99% |
| With sodium hydroxide; sodium tetrahydroborate; tetrakis(triphenylphosphine) palladium(0) In methanol; water at 20℃; for 0.666667h; | 95% |
| With hydrogen In ethanol at 20℃; under 760.051 Torr; for 3h; | 95% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20℃; for 4h; | 97% |
| In tetrahydrofuran; diethyl ether at 0 - 20℃; for 8h; Schlenk technique; | 50% |
| With dodecane; C20H14Cl5FeN2O2 In diethyl ether at 20℃; for 0.5h; Catalytic behavior; Schlenk technique; | 13% |
| Conditions | Yield |
|---|---|
| With hydrogen In hexane at 40℃; under 760.051 Torr; for 3h; | A 97% B 3% |
| With lithium; isopropyl alcohol; nickel dichloride; 4,4'-di-tert-butylbiphenyl In tetrahydrofuran at 20℃; for 24h; | A 87 % Turnov. B n/a |
- 1634-04-4
tert-butyl methyl ether
- 100-44-7
benzyl chloride
- 107-05-1
3-chloroprop-1-ene
- 768-56-9
4-Phenyl-1-butene
| Conditions | Yield |
|---|---|
| With sulfuric acid; nitrogen In tetrahydrofuran; water; iodine | 93% |
| Conditions | Yield |
|---|---|
| With sulfuric acid; nitrogen In tetrahydrofuran; water; iodine; toluene | 92% |
| Conditions | Yield |
|---|---|
| With palladium diacetate; copper(II) acetate monohydrate; ammonium bromide; lithium chloride In water; N,N-dimethyl-formamide at 0℃; for 12h; Electrochemical reaction; | 91% |
| With indium In tetrahydrofuran at 20℃; for 1.5h; | 75% |
| With diethyl ether; sodium |
| Conditions | Yield |
|---|---|
| With triphenylphosphine; copper dichloride In tetrahydrofuran at 60℃; | 90% |
| Conditions | Yield |
|---|---|
| With 2-H-1,3-di-tert-butyl-1,3,2-diazaphosphorinane; 2,2'-azobis(isobutyronitrile) In toluene at 90℃; for 8h; chemoselective reaction; | A 90% B n/a |
| With tetrabutylammonium perchlorate In N,N-dimethyl-formamide direct-electrochemical reduction on Pt electrode; Epc = -2.80 V; | A 35% B 16% |
| With tetrabutylammonium perchlorate In N,N-dimethyl-formamide direct-electrochemical reduction on Pt Epc = -2.80 V; | A 35% B 16% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 60℃; for 0.05h; Microflow system; | 89% |
| With titanium chloride 1.) THF, 20 deg C, 2 h, 2.) THF, 0-20 deg C, 1 h; Yield given. Multistep reaction; |
- Total:17 Page 1 of 1 1
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Specification
The Benzene, 3-buten-1-yl-is an organic compound with the formula C10H12. The IUPAC name of this chemical is but-3-enylbenzene. With CAS registry number 768-56-9 and EINECS 405-980-7, it is also named as 1-Butene, 4-phenyl-. The product's categories are API Intermediates; Acyclic; Alkenes; Organic Building Blocks. In addition, this chemical should be sealed in the container and stored in the cool and dry place
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.82; (4)ACD/LogD (pH 7.4): 3.82; (5)ACD/BCF (pH 5.5): 474.21; (6)ACD/BCF (pH 7.4): 474.21; (7)ACD/KOC (pH 5.5): 2864.6; (8)ACD/KOC (pH 7.4): 2864.6; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 44.79 cm3; (15)Molar Volume: 150.3 cm3; (16)Polarizability: 17.75×10-24cm3; (17)Surface Tension: 30.1 dyne/cm; (18)Density: 0.879 g/cm3; (19)Flash Point: 60 °C; (20)Enthalpy of Vaporization: 39.61 kJ/mol; (21)Boiling Point: 176.7 °C at 760 mmHg; (22)Vapour Pressure: 1.45 mmHg at 25°C.
Preparation of Benzene, 3-buten-1-yl-: this chemical can be prepared by 3-bromo-propene and benzylmagnesium bromide. This reaction needs reagent Pd(PPh3)4 and solvents tetrahydrofuran, diethyl ether at temperature of 20 °C. The reaction time is 15 min. The yield is 100%.
Uses of Benzene, 3-buten-1-yl-: It is used as pharmaceutical intermediate. It also can react with tetrachloromethane to get (3,5,5,5-tetrachloro-pentyl)-benzene. This reaction needs reagent dibenzoyl peroxide.
When you are using this chemical, please be cautious about it as the following:
It is not only irritating to skin, but also toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. So people should avoid release it to the environment. Refer to special instructions / safety data sheets. If you want to contact this product, you must wear suitable gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: C(=C)\CCc1ccccc1
(2)InChI: InChI=1/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2
(3)InChIKey: PBGVMIDTGGTBFS-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2
(5)Std. InChIKey: PBGVMIDTGGTBFS-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LDLo | oral | 10mL/kg (10mL/kg) | LUNGS, THORAX, OR RESPIRATION: "FIBROSIS, FOCAL (PNEUMOCONIOSIS)" LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA BLOOD: HEMORRHAGE | AMA Archives of Industrial Health. Vol. 19, Pg. 403, 1959. |