CAS No.300-57-2,Allylbenzene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	300-57-2
Name:	Allylbenzene
Article Data:	471

Formula:	C₉H₁₀
Molecular Weight:	118.178
Synonyms:	Benzene,2-propenyl- (9CI);Benzene, allyl- (8CI);1-Benzylethene;1-Phenyl-2-propene;1-Propene, 3-phenyl-;2-Propenylbenzene;3-Phenyl-1-propene;3-Phenylpropene;NSC 18609;
EINECS:	206-095-7
Density:	0.882 g/cm³
Melting Point:	557 °C
Boiling Point:	157.3 °C at 760 mmHg
Flash Point:	33.3 °C
Solubility:	insoluble in water
Appearance:	colourless liquid
Hazard Symbols:	Xn
Risk Codes:	10-65
Safety:	23-24/25-62
Transport Information:	UN 3295 3/PG 3
PSA:	0.00000
LogP:	2.41510

Synthetic route

: 591-87-7
Allyl acetate

: 934-56-5
trimethyl(phenyl)stannane

: 300-57-2
allylbenzene

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0) In N,N,N,N,N,N-hexamethylphosphoric triamide for 6h;	100%
With [Pd(triphenylphosphine)(allyl)(chloride)] In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; for 5h;	96 % Chromat.

: 106-95-6
allyl bromide

: 95576-66-2
phenyltriethoxytitanium

: 300-57-2
allylbenzene

Conditions

Conditions	Yield
With bis(η3-allyl-μ-chloropalladium(II)) In tetrahydrofuran; diethyl ether at 25℃; for 3h;	100%

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

: 95576-66-2
phenyltriethoxytitanium

: 300-57-2
allylbenzene

Conditions

Conditions	Yield
With bis(η3-allyl-μ-chloropalladium(II)) In tetrahydrofuran; diethyl ether at 25℃; for 1.5h;	100%

: 28557-00-8
phenylzinc chloride

: 106-95-6
allyl bromide

A: 300-57-2
allylbenzene

B: 92-52-4
biphenyl

C: zinc dibromide

Conditions

Conditions	Yield
tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran Ar atmosphere; stirring (20°C, 5 mole-% catalyst, 3.5 h);	A 100% B 0% C n/a
bis(η3-allyl-μ-chloropalladium(II)) In tetrahydrofuran Ar atmosphere; stirring (20°C, 5 mole-% catalyst, 3 h);	A 55% B 40% C n/a

...Expand

: 591-87-7
Allyl acetate

: 28557-00-8
phenylzinc chloride

A: 300-57-2
allylbenzene

B: 92-52-4
biphenyl

C: 557-34-6
zinc diacetate

Conditions

Conditions	Yield
tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran Ar atmosphere; stirring (20°C, 5 mole-% catalyst, 5 h);	A 100% B 0% C n/a

...Expand

: 1224431-84-8
C14H15NSe

: 110-83-8
cyclohexene

A: 300-57-2
allylbenzene

B: 286-20-4
cyclohexane-1,2-epoxide

Conditions

Conditions	Yield
With 3-chloro-benzenecarboperoxoic acid In chloroform-d1 at 20℃;	A 100% B 100%

...Expand

: 4119-41-9
1-iodo-3-phenylpropan

A: 300-57-2
allylbenzene

B: 1087-49-6
1,6-diphenylhexane

Conditions

Conditions	Yield
With tetrabutylammonium tetrafluoroborate In N,N-dimethyl-formamide Electrochemical reaction; Inert atmosphere;	A 1% B 99%

: 108-86-1
bromobenzene

: 106-95-6
allyl bromide

: 300-57-2
allylbenzene

Conditions

Conditions	Yield
Stage #1: bromobenzene With iodine; magnesium In diethyl ether Inert atmosphere; Reflux; Stage #2: allyl bromide In diethyl ether at 0 - 20℃; for 2.08333h; Inert atmosphere;	99%
Stage #1: bromobenzene With magnesium In tetrahydrofuran Stage #2: allyl bromide In tetrahydrofuran Stage #3: With ammonium chloride In water
With magnesium In tetrahydrofuran at 20℃;
Stage #1: bromobenzene With iodine; magnesium In tetrahydrofuran at 20℃; Stage #2: allyl bromide In tetrahydrofuran for 1h;

: 10147-11-2
propargyl benzene

: 300-57-2
allylbenzene

Conditions

Conditions	Yield
With hydrogen In toluene at 20℃; under 38002.6 Torr; for 12h; Autoclave; chemoselective reaction;	99%
With hydrogen In ethanol at 20℃; under 760.051 Torr; for 3h;	96%
With hydrogen In acetonitrile at 120℃; under 22502.3 Torr; for 15h; Autoclave; Sealed tube;	72%

: 591-87-7
Allyl acetate

: 555-54-4
diphenylmagnesium

: 300-57-2
allylbenzene

Conditions

Conditions	Yield
Cu(acac)2-PPh3 In tetrahydrofuran at 40℃; for 4h;	98%
Cu(acac)2-PPh3 In tetrahydrofuran at 40℃; for 4h; Product distribution; effects of solvent, catalyst and catalyst activator; further solvents, further catalysts;

Raw Materials

75-09-2

Downstream Products

124-11-8

768-56-9

65-85-0

1142-22-9

4407-36-7

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Consensus Reports

ALLYLBENZENE is reported in EPA TSCA Inventory.

Specification

The IUPAC name of Allylbenzene is prop-2-enylbenzene. With the CAS registry number 300-57-2, it is also named as 1-Benzylethene. The product's categories are Aromatic Compounds; Miscellaneous. It is colourless liquid which is soluble in alcohol, ether, benzene and insoluble in water. This chemical is stable and incompatible with strong oxidizing agents. When heated to decomposition it emits acrid smoke and irritating fumes. So the storage environment should be well- ventilated, low-temperature and dry. Keep this chemical separate from raw materials of food.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.24; (4)ACD/LogD (pH 7.4): 3.24; (5)ACD/BCF (pH 5.5): 169.57; (6)ACD/BCF (pH 7.4): 169.57; (7)ACD/KOC (pH 5.5): 1372.1; (8)ACD/KOC (pH 7.4): 1372.1; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.511; (13)Molar Refractivity: 40.16 cm³; (14)Molar Volume: 133.8 cm³; (15)Polarizability: 15.92×10^-24 cm³; (16)Surface Tension: 29.7 dyne/cm; (17)Enthalpy of Vaporization: 37.77 kJ/mol; (18)Vapour Pressure: 3.59 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 118.07825; (21)MonoIsotopic Mass: 118.07825; (22)Heavy Atom Count: 9; (23)Complexity: 78.

Preparation of Allylbenzene: First, using bromobenzene to produce the ether solution of diphenylmagnesium bromide bromide. Then reacting with allyl bromopropylene to get the product.

Uses of Allylbenzene: It is used in organic synthesis. For example: it can react with tetrachloromethane to get (2,4,4,4-tetrachloro-butyl)-benzene. This reaction needs reagent diacetyl peroxide.

When you are using this chemical, please be cautious about it as the following:
It is flammable and may cause lung damage if swallowed. So people should not breathe vapour and avoid contact with skin and eyes. If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label.

People can use the following data to convert to the molecule structure.
1. SMILES:C=C\Cc1ccccc1
2. InChI:InChI=1/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
3. InChIKey:HJWLCRVIBGQPNF-UHFFFAOYAO

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	2900mg/kg (2900mg/kg)		Toxicology and Applied Pharmacology. Vol. 7, Pg. 18, 1965.
rat	LD50	oral	5540mg/kg (5540mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA	Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.