8,9-dibromo-2,3-dihydro-1,4,6,11-tetraoxatetracene

• ChemBase ID: 16235
• Molecular Formular: C14H8Br2O4
• Molecular Mass: 400.01892
• Monoisotopic Mass: 397.87893274
• SMILES: c12c(Oc3c(O1)cc(c(c3)Br)Br)cc1c(c2)OCCO1
• Canonical SMILES: Brc1cc2Oc3cc4OCCOc4cc3Oc2cc1Br
• InChI: InChI=1S/C14H8Br2O4/c15-7-3-11-12(4-8(7)16)20-14-6-10-9(5-13(14)19-11)17-1-2-18-10/h3-6H,1-2H2
• InChIKey: IHIJYSGTZHAVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dibromo-2,3-dihydro-1,4,6,11-tetraoxatetracene
• IUPAC Traditional name: 8,9-dibromo-2,3-dihydro-1,4,6,11-tetraoxatetracene
• Synonyms: 2,3-Dibromo-7,8-dihydrodioxino-dibenzodioxin

Database IDs

• CAS Number: 782471-80-1
• MDL Number: MFCD06656544
• PubChem SID: 160979542
• PubChem CID: 26188820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0512123
• LogD (pH = 7.4): 4.0512123
• Log P: 4.0512123
• Molar Refractivity: 78.6846 cm^3
• Polarizability: 30.86385 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%