dimethoxycyclobut-3-ene-1,2-dione

• ChemBase ID: 84010
• Molecular Formular: C6H6O4
• Molecular Mass: 142.10944
• Monoisotopic Mass: 142.02660867
• SMILES: O=C1C(=O)C(=C1OC)OC
• Canonical SMILES: COC1=C(C(=O)C1=O)OC
• InChI: InChI=1S/C6H6O4/c1-9-5-3(7)4(8)6(5)10-2/h1-2H3
• InChIKey: SZBNZTGCAMLMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethoxycyclobut-3-ene-1,2-dione
• IUPAC Traditional name: dimethoxycyclobut-3-ene-1,2-dione
• Synonyms: Dimethyl squarate; Squaric acid dimethyl ester; 3,4-Dimethoxycyclobut-3-ene-1,2-dione; 3,4-Dimethoxy-3-cyclobutene-1,2-dione; 3,4-二甲氧基-3-环丁烯-1,2-二酮

Database IDs

• CAS Number: 5222-73-1
• MDL Number: MFCD00101316
• PubChem SID: 162071126
• PubChem CID: 123227

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.010384011
• LogD (pH = 7.4): -0.010384011
• Log P: -0.010384011
• Molar Refractivity: 34.2976 cm^3
• Polarizability: 12.482077 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56°C; 55-57°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: X
• Risk Statements: 36/37/38-42/43
• Safety Statements: 22-24-26-37-45
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H334-H315-H319-H317-H335
• GHS Precautionary statements: P285-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%