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| CAS No.: | 771-98-2 |
|---|---|
| Name: | 1-Phenyl-1-cyclohexene |
| Molecular Structure: | |
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|
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| Formula: | C12H14 |
| Molecular Weight: | 158.243 |
| Synonyms: | Cyclohexene,1-phenyl- (3CI);1-Phenylcyclohexene;2-Phenylcyclohexene;Cyclohex-1-en-1-ylbenzene;NSC 403862;NSC 44834; |
| EINECS: | 212-242-6 |
| Density: | 0.977 g/cm3 |
| Melting Point: | -11 °C(lit.) |
| Boiling Point: | 252 °C at 760 mmHg |
| Flash Point: | 103.3 °C |
| Solubility: | Insoluble in water. |
| Appearance: | colorless to light yellow liquid |
| Hazard Symbols: |
 F
|
| Safety: | 24/25 |
| PSA: | 0.00000 |
| LogP: | 3.64400 |
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Specification
The Benzene,1-cyclohexen-1-yl-, with the CAS registry number 771-98-2, is also known as 1-Phenylcyclohexene. It belongs to the product categories of Biphenyl & Diphenyl ether; Alkenes; Cyclic; Organic Building Blocks. Its EINECS number is 212-242-6. This chemical's molecular formula is C12H14 and formula weight is 158.24. What's more, its IUPAC name is cyclohexen-1-ylbenzene. It is toxic in contact with skin and if swallowed.
Physical properties of Benzene,1-cyclohexen-1-yl- are: (1)ACD/LogP: 4.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.35; (4)ACD/BCF (pH 5.5): 1181.4; (5)ACD/KOC (pH 5.5): 5505.81; (6)#Freely Rotating Bonds: 1; (7)Index of Refraction: 1.551; (8)Molar Refractivity: 51.71 cm3; (9)Molar Volume: 161.9 cm3; (10)Surface Tension: 36.6 dyne/cm; (11)Density: 0.977 g/cm3; (12)Flash Point: 103.3 °C; (13)Enthalpy of Vaporization: 46.95 kJ/mol; (14)Boiling Point: 252 °C at 760 mmHg; (15)Vapour Pressure: 0.0315 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-Phenyl-cyclohexanol at the ambient temperature. This reaction will need solvent benzene and catalyst TosOH/silica gel with the reaction time of 1 hour. The yield is about 91%.
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Uses of Benzene,1-cyclohexen-1-yl-: it can be used to produce 1-nitro-2-phenyl-cyclohexene at the temperature of 0°C. It will need reagent aq. NaNO2, aq. H2SO4 and solvent diethyl ether. The yield is about 75%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CCC(=CC1)C2=CC=CC=C2
(2)InChI: InChI=1S/C12H14/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2
(3)InChIKey: WCMSFBRREKZZFL-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 3482mg/kg (3482mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA | Toxicology and Applied Pharmacology. Vol. 76, Pg. 403, 1984. |