1,1-Cyclobutanedicarboxylic acid

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