cyclobutane-1,2,3,4-tetracarboxylic acid

• ChemBase ID: 147713
• Molecular Formular: C8H8O8
• Molecular Mass: 232.14432
• Monoisotopic Mass: 232.02191722
• SMILES: C1(C(C(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1C(C(=O)O)C(C1C(=O)O)C(=O)O
• InChI: InChI=1S/C8H8O8/c9-5(10)1-2(6(11)12)4(8(15)16)3(1)7(13)14/h1-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
• InChIKey: CURBACXRQKTCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobutane-1,2,3,4-tetracarboxylic acid
• IUPAC Traditional name: cyclobutane-1,2,3,4-tetracarboxylic acid
• Synonyms: 1,2,3,4-Cyclobutanetetracarboxylic acid; 1,2,3,4-环丁烷四羧酸

Database IDs

• CAS Number: 53159-92-5
• MDL Number: MFCD00013270
• PubChem SID: 24859481; 162241898
• PubChem CID: 266034

CALCULATED PROPERTIES

• Acid pKa: 2.804263
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -6.425145
• LogD (pH = 7.4): -11.295109
• Log P: -1.3307472
• Molar Refractivity: 43.3636 cm^3
• Polarizability: 17.425417 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C4H4(CO2H)4

DETAILS

Sigma Aldrich - 324949

Packaging
1, 5 g in glass bottle