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Benzene, 1-propen-1-yl-

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Benzene, 1-propen-1-yl-

EINECS 212-848-0
CAS No. 637-50-3 Density 0.906 g/cm3
PSA 0.00000 LogP 2.71970
Solubility Insoluble in water Melting Point -27.1°C
Formula C9H10 Boiling Point 167.5 °C at 760 mmHg
Molecular Weight 118.178 Flash Point 49.4 °C
Transport Information N/A Appearance N/A
Safety 16-26-36/37/39-61-62 Risk Codes 10-37/38-41-43-51/53-65
Molecular Structure Molecular Structure of 637-50-3 (TRANS-BETA-METHYLSTYRENE) Hazard Symbols HarmfulXn,DangerousN,FlammableF,IrritantXi
Synonyms

NSC65591;b-Methylstyrene;b-Methylstyrol;w-Methylstyrene;Isoallylbenzene;1-Propenylbenzene;1-Phenylpropene;1-Propene, 1-phenyl-;1-Methyl-2-phenylethene;Benzene, propenyl- (8CI);Benzene,1-propenyl- (9CI);

Article Data 387

Benzene, 1-propen-1-yl- Specification

The Benzene, 1-propen-1-yl- is an organic compound with the formula C9H10. The IUPAC name of this chemical is [(E)-prop-1-enyl]benzene. With the CAS registry number 637-50-3, it is also named as β-Methyl styrene. Besides, it should be stored in a closed cool and dry place.

Physical properties about Benzene, 1-propen-1-yl- are: (1)ACD/LogP: 3.22; (2)ACD/LogD (pH 5.5): 3.22; (3)ACD/LogD (pH 7.4): 3.22; (4)ACD/BCF (pH 5.5): 165.7; (5)ACD/BCF (pH 7.4): 165.7; (6)ACD/KOC (pH 5.5): 1349.57; (7)ACD/KOC (pH 7.4): 1349.57; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.559; (10)Molar Refractivity: 42.14 cm3; (11)Molar Volume: 130.4 cm3; (12)Polarizability: 16.7×10-24cm3; (13)Surface Tension: 32 dyne/cm; (14)Density: 0.906 g/cm3; (15)Flash Point: 49.4 °C; (16)Enthalpy of Vaporization: 38.74 kJ/mol; (17)Boiling Point: 167.5 °C at 760 mmHg; (18)Vapour Pressure: 2.24 mmHg at 25°C.

Preparation of Benzene, 1-propen-1-yl-: this chemical can be prepared by allylbenzene. This reaction will need catalyst HRuCl(PPh3)3 and solvent toluene by heating.

Benzene, 1-propen-1-yl- can be prepared by allylbenzene

Uses of Benzene, 1-propen-1-yl-: it can be used to produce 2-phenyl-propionaldehyde. It will need reagents iodine, yellow HgO, aqueous diethyl ether.

Benzene, 1-propen-1-yl- can be used to produce 2-phenyl-propionaldehyde

When you are using this chemical, please be cautious about it as the following:
It is flammable and risk of serious damage to eyes. It may cause sensitisation by skin contact. Please keep away from sources of ignition - No smoking. Besides, this chemical is irritating to respiratory system and skin. It is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. When you are using it, wear suitable gloves and eye/face protection. If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: C(=Cc1ccccc1)C
(2)InChI: InChI=1/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3
(3)InChIKey: QROGIFZRVHSFLM-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3
(5)Std. InChIKey: QROGIFZRVHSFLM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 3600mg/kg (3600mg/kg)   Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

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