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| CAS No.: | 592-57-4 |
|---|---|
| Name: | 1,3-Cyclohexadiene |
| Molecular Structure: | |
|
|
|
| Formula: | C6H8 |
| Molecular Weight: | 80.1295 |
| Synonyms: | Benzene,dihydro- (1CI); |
| EINECS: | 209-764-1 |
| Density: | 0.861g/cm3 |
| Melting Point: | -98 °C |
| Boiling Point: |
80 °C(lit.) |
| Flash Point: | °C |
| Solubility: | Slightly miscible with methanol. Immiscible with water. |
| Appearance: | clear colorless to light yellow liquid |
| Hazard Symbols: |
 F Xi
|
| Risk Codes: | R11;R37; |
| Safety: | A dangerous fire hazard when exposed to heat, flame, or oxidizers. It forms explosive polymeric oxides on exposure to air. When heated to decomposition it emits acrid smoke and fumes. |
| PSA: | 0.00000 |
| LogP: | 1.89260 |
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- 2235-12-3
1,3,5-hexatriene
A
- 592-57-4
cyclohexa-1,3-diene radical cation
B
- 628-41-1
1,4-cyclohexadiene radical cation
C
- 62015-34-3
trans-1,3,5-hexatriene radical cation
D
- 62015-35-4
(Z)-1,3,5-hexatriene radical cation
| Conditions | Yield |
|---|---|
| In dichloromethane at -253.2℃; Irradiation; electronic spectra of the produced radical mixture; the radicals were investigated; |
- 694-01-9
bicyclo{3.1.0}hex-2-ene
A
- 12169-67-4
cyclohexa-1->5-dienyl
B
- 55394-12-2
Bicyclo<3.1.0>hex-2-ene radical
C
- 592-57-4
cyclohexa-1,3-diene radical cation
D
- 694-01-9, 126110-24-5
Bicyclo<3.1.0>hex-2-ene radical cation
| Conditions | Yield |
|---|---|
| In 1,1,2-Trichloro-1,2,2-trifluoroethane Mechanism; Irradiation; 1) 77 K, 2) 130 K; also in CCl3F; |
- 1165952-92-0
cyclohexa-1,4-diene
A
- 592-57-4
cyclohexa-1,3-diene radical cation
B
- 628-41-1
1,4-cyclohexadiene radical cation
C
- 62015-34-3
trans-1,3,5-hexatriene radical cation
D
- 62015-35-4
(Z)-1,3,5-hexatriene radical cation
| Conditions | Yield |
|---|---|
| In dichloromethane at -253.2℃; Irradiation; electronic spectra of the produced radical mixture; the radicals were investigated; |
- 1165952-91-9
cyclohexa-1,3-diene
A
- 592-57-4
cyclohexa-1,3-diene radical cation
B
- 628-41-1
1,4-cyclohexadiene radical cation
C
- 62015-34-3
trans-1,3,5-hexatriene radical cation
D
- 62015-35-4
(Z)-1,3,5-hexatriene radical cation
| Conditions | Yield |
|---|---|
| In dichloromethane at -253.2℃; Irradiation; electronic spectra of the produced radical mixture; the radicals were investigated; |
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Specification
1,3-Cyclohexadiene is an organic compound with the formula (CH2)2(CH)4. It is a colorless, flammable liquid. Its refractive index is 1.475 (20 °C, D). A naturally occurring derivative of 1,3-cyclohexadiene is terpinene, a component of pine oil. With the CAS NO. 592-57-4, it is also called Cyclohexadiene; DIHYDROBENZENE; l,3-Cyclohexadiene; 1,2-DIHYDROBENZENE; 1,3-CYCLOHEXADIENE; Cyclohexa-1,3-diene; 1,3-Cyclohexanediene; 1,3-Cyclohexadiene,96%; 1,3-Cyclohexadiene,99%; 1,3-CYCLOHEXADIENE 97%. 1,3-Cyclohexadiene can be used as a hydrogen donor in transfer hydrogenation.
Physical properties about 1,3-Cyclohexadiene are: (1)ACD/LogP: 2.594; (2)ACD/LogD (pH 5.5): 2.59; (3)ACD/LogD (pH 7.4): 2.59; (4)ACD/BCF (pH 5.5): 55.14; (5)ACD/BCF (pH 7.4): 55.14; (6)ACD/KOC (pH 5.5): 613.97; (7)ACD/KOC (pH 7.4): 613.97; (8)Index of Refraction: 1.49 ; (9)Molar Refractivity: 26.878 cm3; (10)Molar Volume: 93.041 cm3; (11)Polarizability: 10.655 10-24cm3; (12)Surface Tension: 33.0089988708496 dyne/cm; (13)Density: 0.861 g/cm3; (14)Flash Point: -18.889 °C; (15)Enthalpy of Vaporization: 31.962 kJ/mol; (16)Boiling Point: 93.697 °C at 760 mmHg; (17)Vapour Pressure: 55.6619987487793 mmHg at 25°C
Preparation of 1,3-Cyclohexadiene: 1,3-Cyclohexadiene is prepared by the dehydrobromination of 1,2-dibromocyclohexane:
(CH2)4(CHBr)2 + 2 NaH → (CH2)2(CH)4 + 2 NaBr + 2 H2
1,3-Cyclohexadiene can also be prepared by the electrocyclic reaction from 1,3,5-hexatriene either photochemically or at temperatures above 110 °C.
When you are using 1,3-Cyclohexadiene, please be cautious about it as the following:
1. Keep container in a well-ventilated place;
2. Keep away from sources of ignition - No smoking;
3. Do not empty into drains;
4. Take precautionary measures against static discharges;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2;
(2)InChIKey=MGNZXYYWBUKAII-UHFFFAOYSA-N;
(3)SmilesC1CC=CC=C1;