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| CAS No.: | 5445-51-2 |
|---|---|
| Name: | 1,1-Cyclobutanedicarboxylic acid |
| Article Data: | 11 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H8O4 |
| Molecular Weight: | 144.127 |
| Synonyms: | 1,1-Dicarboxycyclobutane;1-Carboxycyclobutanecarboxylic acid;NSC 22073;Cyclobutane-1,1-dicarboxylic acid; |
| EINECS: | 226-651-2 |
| Density: | 1.534 g/cm3 |
| Melting Point: | 158 °C(lit.) |
| Boiling Point: | 366.4 °C at 760 mmHg |
| Flash Point: | 189.6 °C |
| Solubility: | Soluble in water, ethyl ether, chloroform and benzene |
| Appearance: | white fine crystalline powder |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 74.60000 |
| LogP: | 0.32590 |
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| Conditions | Yield |
|---|---|
| With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride for 2h; Ambient temperature; | 23% |
- 28246-87-9
ethyl 1-cyano-1-cyclobutanecarboxylate
A
- 141-82-2
malonic acid
B
- 5445-51-2
cyclobutane-1,1'-dicarboxylic acid
| Conditions | Yield |
|---|---|
| Hydrolysis; |
| Conditions | Yield |
|---|---|
| With potassium carbonate | |
| With oxonium | |
| With sodium hydroxide; water at 20℃; for 48h; Hydrolysis; |
- 30491-91-9
1-cyanocyclobutane-1-carboxylic acid
- 5445-51-2
cyclobutane-1,1'-dicarboxylic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide |
- 109-64-8
1,3-dibromo-propane
- 105-53-3
diethyl malonate
A
- 3721-95-7
Cyclobutanecarboxylic acid
B
- 5445-51-2
cyclobutane-1,1'-dicarboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride for 1h; Ambient temperature; other subst. 1,3-dibromo compounds, other phase transfer catalysts; | |
| With sodium hydroxide; tetrabutyl-ammonium chloride for 1h; Ambient temperature; Yield given. Yields of byproduct given; |
- 300687-20-1
(3-iodo-propyl)-malonic acid diethyl ester
- 108-88-3
toluene
A
- 103-82-2
phenylacetic acid
B
- 5445-51-2
cyclobutane-1,1'-dicarboxylic acid
- 60-29-7
diethyl ether
- 300687-20-1
(3-iodo-propyl)-malonic acid diethyl ester
A
- 5445-51-2
cyclobutane-1,1'-dicarboxylic acid
| Conditions | Yield |
|---|---|
| Hydrolyse mit alkoh. KOH und Decarboxylierung; |
- 5445-51-2
cyclobutane-1,1'-dicarboxylic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide pH=7; Inert atmosphere; Schlenk technique; | 100% |
| With potassium hydroxide In water | |
| With potassium hydroxide In water |
| Conditions | Yield |
|---|---|
| In water at 20℃; for 5h; | 99.6% |
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Specification
The 1,1-Cyclobutanedicarboxylic acid, with the CAS registry number 5445-51-2, is also known as 1-Carboxycyclobutanecarboxylic acid. It belongs to the product categories of Carboxylic Acids; Organic acids; Cyclobutanes & Cyclobutenes; Simple 4-Membered Ring Compounds; Carboxylic Acids; Ring Systems; Cycloalkanes; C6; Carbonyl Compounds. Its EINECS number is 226-651-2. This chemical's molecular formula is C6H8O4 and molecular weight is 144.13. What's more, its systematic name is cyclobutane-1,1-dicarboxylic acid. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. It is used as drug intermediates.
Physical properties of 1,1-Cyclobutanedicarboxylic acid are: (1)ACD/LogP: -0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.6; (4)ACD/LogD (pH 7.4): -4.19; (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: 1.564; (14)Molar Refractivity: 30.56 cm3; (15)Molar Volume: 93.9 cm3; (16)Polarizability: 12.11×10-24cm3; (17)Surface Tension: 80.5 dyne/cm; (18)Density: 1.534 g/cm3; (19)Flash Point: 189.6 °C; (20)Enthalpy of Vaporization: 67.31 kJ/mol; (21)Boiling Point: 366.4 °C at 760 mmHg; (22)Vapour Pressure: 2.27E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-bromo-3-chloropropane and diethyl malonate with the existence of sodium ethoxide, then diethyl cyclobutane-1,1-dicarboxylate is produced, and finally the product is made through hydrolysis.
Uses of 1,1-Cyclobutanedicarboxylic acid: it can be used to produce cyclobutane-1,1-diyl-bis-methanol by heating. It will need reagent LiAlH4 and solvent tetrahydrofuran with the reaction time of 12 hours. The yield is about 88%.
When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C1(C(=O)O)CCC1
(2)Std. InChI: InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
(3)Std. InChIKey: CCQPAEQGAVNNIA-UHFFFAOYSA-N