3,4-bis[(2H)oxy]cyclobutane-1,2-dione

• ChemBase ID: 137777
• Molecular Formular: C4H4O4
• Molecular Mass: 116.07216
• Monoisotopic Mass: 116.01095861
• SMILES: OC1C(=O)C(=O)C1O
• Canonical SMILES: OC1C(O)C(=O)C1=O
• InChI: InChI=1S/C4H4O4/c5-1-2(6)4(8)3(1)7/h1-2,5-6H
• InChIKey: LOXKJXLULTVXGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis[(^2H)oxy]cyclobutane-1,2-dione
• IUPAC Traditional name: 3,4-bis[(^2H)oxy]cyclobutane-1,2-dione
• Synonyms: Squaric acid-d2; 3,4-Dihydroxy-3-cyclobutene-1,2-dione-d2; 方酸-d2; 3,4-二羟基-3-环丁烯-1,2-二酮-d2

Database IDs

• CAS Number: 31150-56-8
• MDL Number: MFCD00192046
• PubChem SID: 162232038; 24865772
• PubChem CID: 71310077

CALCULATED PROPERTIES

• Acid pKa: 7.035508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99907434
• LogD (pH = 7.4): -1.5063462
• Log P: -0.986609
• Molar Refractivity: 22.4668 cm^3
• Polarizability: 9.14473 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 116.03 by atom % calculation
• Linear Formula: (DO)2C4(=O)2

DETAILS

Sigma Aldrich - 411892

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.