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| CAS No.: | 533-75-5 |
|---|---|
| Name: | Tropolone |
| Molecular Structure: | |
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|
|
| Formula: | C7H6O2 |
| Molecular Weight: | 122.123 |
| Synonyms: | Tropolone(8CI);2-Hydroxy-2,4,6-cycloheptatrien-1-one;2-Hydroxytropone;NSC 89303;Purpurocatechol;a-Tropolone; |
| EINECS: | 208-577-2 |
| Density: | 1.278 g/cm3 |
| Melting Point: | 50-52 °C(lit.) |
| Boiling Point: | 290.109 °C at 760 mmHg |
| Flash Point: | 121.974 °C |
| Solubility: | Soluble in water. |
| Appearance: | white to light yellow crystalline |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 22-36/37/38-41 |
| Safety: | 22-24/25-26-36/37/39 |
| PSA: | 37.30000 |
| LogP: | 0.75240 |
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- 548773-13-32-amino-4,6-dimethylpyrimidine-5-carboxylic acid
- 50904-09-1
2-<(-3-methyl-2-butenyl)oxy>tropone
- 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 180℃; for 0.5h; | 96% |
- 87563-17-5
2-(cycloheptyloxy)tropone
A
- 628-92-2
Cycloheptene
B
- 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one
| Conditions | Yield |
|---|---|
| In dimethylsulfoxide-d6 at 180℃; for 2h; | A 95% B n/a |
| In decalin at 180℃; for 2h; |
- 87563-18-6
2-(cyclooctyloxy)tropone
A
- 931-88-4, 931-87-3
(Z)-Cyclooctene
B
- 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one
| Conditions | Yield |
|---|---|
| In dimethylsulfoxide-d6 at 180℃; for 2h; | A 95% B n/a |
| In decalin at 180℃; for 2h; | |
| In dimethylsulfoxide-d6 at 180℃; Rate constant; Product distribution; Thermodynamic data; Ea, ΔS(excit.); |
- 87563-19-7
2-(cyclododecyloxy)tropone
A
- 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one
B
- 1501-82-2
cyclododecene
| Conditions | Yield |
|---|---|
| In dimethylsulfoxide-d6 at 180℃; for 2h; | A n/a B 95% |
- 5307-99-3
(+/-)-7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one
- 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one
| Conditions | Yield |
|---|---|
| With acetic acid; sodium hydroxide | 95% |
| With sodium hydroxide; acetic acid at 130℃; for 7h; Rearrangement; | 87% |
| With hydrogenchloride; sodium hydroxide; acetic acid for 8h; pH=1; Heating; | 77% |
| With sodium hydroxide; acetic acid for 8h; Heating; | 77% |
- 77367-70-5
2-benzyloxycyclohepta-2,4,6-trienone
A
- 75-18-3
dimethylsulfide
B
- 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one
C
- 100-52-7
benzaldehyde
| Conditions | Yield |
|---|---|
| With dimethyl sulfoxide at 180℃; for 2h; other troponyl ethers; | A n/a B n/a C 82% |
- 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one
| Conditions | Yield |
|---|---|
| With trimethylsilyl trifluoromethanesulfonate; triethylamine Elimination; | 75% |
- 87563-16-4
2-(cyclopentyloxy)tropone
A
- 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one
B
- 142-29-0
cyclopentene
| Conditions | Yield |
|---|---|
| In dimethylsulfoxide-d6 at 180℃; for 2h; | A n/a B 70% |
| In dimethyl sulfoxide at 180℃; for 8h; |
- 77367-69-2
2-(p-tolylmethoxy)tropone
A
- 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one
B
- 77367-83-0
5-(p-tolylmethyl)tropolone
C
- 77367-76-1
3-(p-tolylmethyl)tropolone
| Conditions | Yield |
|---|---|
| In decalin at 190℃; for 11h; | A 10% B 6.6% C 60% |
| With dibenzoyl peroxide In decalin at 180.6℃; Rate constant; variation of the amounts of reagent and the time; |
- 77367-72-7
2-(4-chlorophenylmethoxy)tropone
A
- 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one
B
- 77367-86-3
5-(4-Chloro-benzyl)-2-hydroxy-cyclohepta-2,4,6-trienone
C
- 77367-79-4
3-(4-Chloro-benzyl)-2-hydroxy-cyclohepta-2,4,6-trienone
| Conditions | Yield |
|---|---|
| In decalin at 190℃; for 14h; | A 15% B 3.5% C 59% |
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Specification
The Tropolone, with its CAS registry number 533-75-5, has the IUPAC name of 2-hydroxycyclohepta-2,4,6-trien-1-one. For being a kind of white to light yellow crystalline, it is hygroscopic and it is usually applied as the pharmaceutic and dye intermediates. Besides, when store it, keep this chemical in the dry, cool and well-ventilated storeroom, away from the kindling, heat source and light.
The physical properties of this chemical are as below: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 19.482; (5)ACD/KOC (pH 7.4): 6.87; (6)#H bond acceptors: 2; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 37.3; (10)Index of Refraction: 1.603; (11)Molar Refractivity: 32.81 cm3; (12)Molar Volume: 95.55 cm3; (13)Polarizability: 13.007×10-24 cm3; (14)Surface Tension: 56.55 dyne/cm; (15)Density: 1.278 g/cm3; (16)Flash Point: 121.974 °C; (17)Enthalpy of Vaporization: 61.435 kJ/mol; (18)Boiling Point: 290.109 °C at 760 mmHg; (19)Exact Mass: 122.036779; (20)MonoIsotopic Mass: 122.036779; (21)Topological Polar Surface Area: 37.3; (22)Heavy Atom Count: 9; (23)Complexity: 209.
Use of this chemical: Tropolone could react with diazomethane to produce 2-methoxy-cycloheptatrienone. This reaction could happen in the presence of the methanol and diethyl ether with its yield of 97%.
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Production method of this chemical: 2-(3-Methylbut-2-enyloxy)tropon could react to produce tropolone. This reaction could happen in the presence of the solvent of dimethylsulfoxide, and it needs the reaction time of 30 mins and the reaction temperature of 180 ℃.
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When you are dealing with this chemical, you should be cautious. This chemical is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. And it may have the risk of serious damage to eyes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection and avoid contacting with skin and eyes. Besides, do not breathe dust and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=O)C=C1)O
(2)InChI: InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
(3)InChIKey: MDYOLVRUBBJPFM-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 212mg/kg (212mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT BEHAVIORAL: REGIDITY | Toxicology. Vol. 14, Pg. 217, 1979. |
| mouse | LD50 | intravenous | 106mg/kg (106mg/kg) | Yakugaku Zasshi. Journal of Pharmacy. Vol. 92, Pg. 19, 1972. | |
| mouse | LD50 | subcutaneous | 233mg/kg (233mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ANALGESIA | Yakugaku Zasshi. Journal of Pharmacy. Vol. 91, Pg. 550, 1971. |
| rat | LD50 | intraperitoneal | 190mg/kg (190mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT BEHAVIORAL: REGIDITY | Toxicology. Vol. 14, Pg. 217, 1979. |