CAS No.768-56-9,4-Phenyl-1-butene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	768-56-9
Name:	4-Phenyl-1-butene
Article Data:	236

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

Synthetic route

: 1589-82-8
phenylmagnesium bromide

: 106-95-6
allyl bromide

: 768-56-9
4-Phenyl-1-butene

Conditions

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

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%

: 100-39-0
benzyl bromide

: 1730-25-2
allylmagnesium bromide

: 768-56-9
4-Phenyl-1-butene

Conditions

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%

: 16520-62-0
4-Phenyl-1-butyne

A: 768-56-9
4-Phenyl-1-butene

B: 104-51-8
1-butylbenzene

Conditions

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

Conditions	Yield
With sulfuric acid; nitrogen In tetrahydrofuran; water; iodine	93%

...Expand

: 100-44-7
benzyl chloride

: 107-05-1
3-chloroprop-1-ene

: 768-56-9
4-Phenyl-1-butene

Conditions

Conditions	Yield
With sulfuric acid; nitrogen In tetrahydrofuran; water; iodine; toluene	92%

: 100-39-0
benzyl bromide

: 106-95-6
allyl bromide

: 768-56-9
4-Phenyl-1-butene

Conditions

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

: 16212-05-8
(allylsulfonyl)benzene

: 1589-82-8
phenylmagnesium bromide

: 768-56-9
4-Phenyl-1-butene

Conditions

Conditions	Yield
With triphenylphosphine; copper dichloride In tetrahydrofuran at 60℃;	90%

: 71813-50-8
1-bromo-2-(but-3-enyl)benzene

A: 767-58-8
1-methylindane

B: 768-56-9
4-Phenyl-1-butene

Conditions

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%

: 104-53-0
3-phenyl-propionaldehyde

: 31729-70-1
bis(iodozinc)methane

: 768-56-9
4-Phenyl-1-butene

Conditions

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;

Raw Materials

100-52-7

75-11-6

100-44-7

100-59-4

Downstream Products

106-99-0

613-33-2

Total:36 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%.

Benzene, 3-buten-1-yl- can be prepared by 3-bromo-propene and benzylmagnesium bromide

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.

Benzene, 3-buten-1-yl- can react with tetrachloromethane to get (3,5,5,5-tetrachloro-pentyl)-benzene

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.