3-chloro-4-(propan-2-yloxy)cyclobut-3-ene-1,2-dione

• ChemBase ID: 64314
• Molecular Formular: C7H7ClO3
• Molecular Mass: 174.58168
• Monoisotopic Mass: 174.00837176
• SMILES: C1(=C(C(=O)C1=O)Cl)OC(C)C
• Canonical SMILES: CC(OC1=C(Cl)C(=O)C1=O)C
• InChI: InChI=1S/C7H7ClO3/c1-3(2)11-7-4(8)5(9)6(7)10/h3H,1-2H3
• InChIKey: FOAYRKHCUAPSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(propan-2-yloxy)cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: 3-chloro-4-isopropoxycyclobut-3-ene-1,2-dione
• Synonyms: 3-Chloro-4-isopropoxycyclobut-3-ene-1,2-dione; 3-Chloro-4-isopropoxycyclobutene-1,2-dione

Database IDs

• CAS Number: 130837-47-7
• MDL Number: MFCD09763707
• PubChem SID: 162030053
• PubChem CID: 14961824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5577816
• LogD (pH = 7.4): 1.5577816
• Log P: 1.5577816
• Molar Refractivity: 41.5377 cm^3
• Polarizability: 15.473738 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%