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300-57-2

Basic Information
CAS No.: 300-57-2
Name: Benzene, 2-propen-1-yl-
Molecular Structure:
Molecular Structure of 300-57-2 (Benzene, 2-propen-1-yl-)
Formula: C9H10
Molecular Weight: 118.19
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: HarmfulXn
Risk Codes: 10-65
Safety: 23-24/25-62
Transport Information: UN 3295 3/PG 3
PSA: 0.00000
LogP: 2.41510
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    Product Name: Allylbenzene Synonyms: 1-benzylethene;1-Phenyl-2-propene;1-Propene, 3-phenyl-;1-propene,3-phenyl-;Allylbenzene,98%;Allylbenzol, 3-Phenyl-1-propen, 2-Propenylbenzol;benzyl ethylene;ALLYBENZENE CAS: 300-57-2 MF: C9H10 MW: 1

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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.