4,4-dibromo-2,6-di-tert-butylcyclohexa-2,5-dien-1-one

• ChemBase ID: 290174
• Molecular Formular: C14H20Br2O
• Molecular Mass: 364.116
• Monoisotopic Mass: 361.98808926
• SMILES: CC(C1=CC(Br)(Br)C=C(C(C)(C)C)C1=O)(C)C
• Canonical SMILES: O=C1C(=CC(C=C1C(C)(C)C)(Br)Br)C(C)(C)C
• InChI: InChI=1S/C14H20Br2O/c1-12(2,3)9-7-14(15,16)8-10(11(9)17)13(4,5)6/h7-8H,1-6H3
• InChIKey: WRRFKBTXZIRGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dibromo-2,6-di-tert-butylcyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 4,4-dibromo-2,6-di-tert-butylcyclohexa-2,5-dien-1-one
• Synonyms: 4,4-Dibromo-2,6-di-tert-butylcyclohexa-2,5-dienone

Database IDs

• CAS Number: 1144-36-1
• PubChem SID: 180675705
• PubChem CID: 11581344

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.399377
• LogD (pH = 7.4): 5.399377
• Log P: 5.399377
• Molar Refractivity: 81.9348 cm^3
• Polarizability: 30.83156 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%