Basic information
- Name:
2,5-Cyclohexadiene-1,4-dione,2,5-dichloro-3,6-dihydroxy-
- CAS No.:
87-88-7
- Molecular Structure:
- Formula:
- C6H2Cl2O4
- Molecular Weight:
- 208.98
- Synonyms:
- Quinone,2,5-dichloro-3,6-dihydroxy- (4CI);p-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-(6CI,8CI);2,5-Dichloro-3,6-dihydroxy-1,4-benzoquinone;2,5-Dichloro-3,6-dihydroxy-1,4-quinone;2,5-Dichloro-3,6-dihydroxy-p-benzoquinone;2,5-Dihydroxy-3,6-dichloro-1,4-benzoquinone;2,5-Dihydroxy-3,6-dichlorobenzoquinone;3,6-Dichloro-2,5-dihydroxy-1,4-benzoquinone;Chloranilic acid;NSC 6108;NSC97383;p-Chloranilic acid;
- Density:
- 1.93 g/cm3
- Melting Point:
- ≥300 °C(lit.)
- Boiling Point:
- 300.3 °C at 760 mmHg
- Flash Point:
- 135.4 °C
- Solubility:
- slight soluble
- Appearance:
- orange or red crystals or powder
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
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Specification
This chemical is called 2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-dihydroxy-, and it can also be named as Chloranilic acid. With the CAS registry number of 87-88-7, its product categories are Analytical Chemistry; Benzoquinones; Bipyridyls, etc. (Chelating Reagents); Chelating Reagents. Additionally, this chemical is orange or red crystals or powder. It should be stored sealed in the cool and dry place.
Other characteristics of the 2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-dihydroxy- can be summarised as followings: (1)ACD/LogP: 0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.31; (4)ACD/LogD (pH 7.4): -4.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 39.65 cm3; (15)Molar Volume: 108.1 cm3; (16)Polarizability: 15.72×10-24cm3; (17)Surface Tension: 79.8 dyne/cm; (18)Density: 1.93 g/cm3; (19)Flash Point: 135.4 °C; (20)Enthalpy of Vaporization: 62.68 kJ/mol; (21)Boiling Point: 300.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000111 mmHg at 25°C.
Production method of this chemical: The 2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-dihydroxy- could be obtained by the reactants of chloranil, sodium hydroxide solution. This reaction needs the condition of heating.
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Uses of this chemical: The 2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-dihydroxy- could react with proπonyl chloride, and obtain the proπonic acid 2,5-dichloro-3,6-dioxo-4-proπonyloxy-cyclohexa-1,4-dienyl ester. This reaction needs the reagent of NEt3, and the solvent of acetone. The yield is 53 %. In addition, this reaction should be taken at the ambient temperature.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: Cl\C1=C(/O)C(=O)C(\Cl)=C(\O)C1=O
2.InChI: InChI=1/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H
3.InChIKey: IPPWILKGXFOXHO-UHFFFAOYAU
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD | oral | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 9, 1953. |
