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| CAS No.: | 98-83-9 |
|---|---|
| Name: | 2-Phenyl-1 -propene |
| Molecular Structure: | |
|
|
|
| Formula: | C9H10 |
| Molecular Weight: | 118.178 |
| Synonyms: | Benzene,(1-methylethenyl)-; |
| EINECS: | 202-705-0 |
| Density: | 0.874 g/cm3 |
| Melting Point: | -24 °C(lit.) |
| Boiling Point: | 162.5 °C at 760 mmHg |
| Flash Point: | 45.556 °C |
| Solubility: | insoluble in water |
| Appearance: | clear to yellow liquid |
| Hazard Symbols: |
 Xi, N
|
| Risk Codes: | 10-36/37-51/53 |
| Safety: | 61 |
| Transport Information: | UN 2303 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 2.71970 |
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Consensus Reports
Standards and Recommendations
ACGIH TLV: TWA 50 ppm; STEL 100 ppm
DFG MAK: 100 ppm (490 mg/m3)
DOT Classification: 3; Label: Flammable Liquid
Analytical Methods
Specification
1. Introduction of 2-Phenyl-1-propene
2-Phenyl-1-propene, with the CAS registry number of 98-83-9, its IUPAC name is Isopropenylbenzene. It is also known as 1-Phenyl-1-methylethylene, alpha-Methylstyrene. 2-Phenyl-1-propene is a chemical intermediate used in the manufacture of plasticizers, resins and polymers. It is a co-product formed in a variation of the cumene process.
2. Properties of 2-Phenyl-1-propene
(1)ACD/LogP: 3.24; (2)ACD/LogD (pH 5.5): 3.239; (3)ACD/LogD (pH 7.4): 3.239; (4)ACD/BCF (pH 5.5): 170.577; (5)ACD/BCF (pH 7.4): 170.577; (6)ACD/KOC (pH 5.5): 1377.898; (7)ACD/KOC (pH 7.4): 1377.898; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.51; (10)Molar Refractivity: 40.452 cm3; (11)Molar Volume: 135.246 cm3; (12)Surface Tension: 28.455 dyne/cm; (13)Density: 0.874 g/cm3; (14)Flash Point: 45.556 °C; (15)Enthalpy of Vaporization: 38.26 kJ/mol; (16)Boiling Point: 162.457 °C at 760 mmHg; (17)Vapour Pressure: 2.827 mmHg at 25°C.
3. Structure Descriptors of 2-Phenyl-1-propene
(1)Canonical SMILES: CC(=C)C1=CC=CC=C1
(2)InChI: InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
(3)InChIKey: XYLMUPLGERFSHI-UHFFFAOYSA-N
4. Toxicity of 2-Phenyl-1-propene
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LCLo | inhalation | 3000ppm (3000ppm) | "Toxicology and Biochemistry of Aromatic Hydrocarbons," Gerarde, H., New York, Elsevier, 1960Vol. -, Pg. 131, 1960. | |
| human | TCLo | inhalation | 600ppm (600ppm) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE | AMA Archives of Industrial Health. Vol. 14, Pg. 387, 1956. |
| mouse | LD50 | oral | 4500mg/kg (4500mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 28(12), Pg. 14, 1963. |
| rabbit | LDLo | skin | 16mL/kg (16mL/kg) | Union Carbide Data Sheet. Vol. 5/24/1977, | |
| rat | LCLo | inhalation | 3000ppm (3000ppm) | "Toxicology and Biochemistry of Aromatic Hydrocarbons," Gerarde, H., New York, Elsevier, 1960Vol. -, Pg. 131, 1960. | |
| rat | LD50 | oral | 4900mg/kg (4900mg/kg) | AMA Archives of Industrial Health. Vol. 14, Pg. 387, 1956. |
5. Safety Information of 2-Phenyl-1-propene
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. There will be a dangerous for the environment. It is irritating to eyes and respiratory system. You must avoid releasing it to the environment. When using it, please refer to special instructions/safety data sheet.
6. Use of 2-Phenyl-1-propene
2-Phenyl-1-propene can be used to produce anilino-3 phenyl-2 propene with N-phenyl-hydroxylamine by heating. This reaction will need reagent [Cu(CH3CN)4]PF6 and solvent dioxane. The yield is about 30 %.