1,6-diethyl 2,5-dibromohexanedioate

• ChemBase ID: 80019
• Molecular Formular: C10H16Br2O4
• Molecular Mass: 360.03964
• Monoisotopic Mass: 357.94153299
• SMILES: O=C(C(CCC(C(=O)OCC)Br)Br)OCC
• Canonical SMILES: CCOC(=O)C(CCC(C(=O)OCC)Br)Br
• InChI: InChI=1S/C10H16Br2O4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h7-8H,3-6H2,1-2H3
• InChIKey: UBCNJHBDCUBIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diethyl 2,5-dibromohexanedioate
• IUPAC Traditional name: 1,6-diethyl 2,5-dibromohexanedioate
• Synonyms: Diethyl 2,5-dibromoadipate; Diethyl 2,5-dibromohexane-1,6-dioate; diethyl 2,5-dibromohexanedioate

Database IDs

• CAS Number: 869-10-3
• MDL Number: MFCD00075379; MFCD00276565
• PubChem SID: 162067139
• PubChem CID: 241588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8341007
• LogD (pH = 7.4): 2.8341007
• Log P: 2.8341007
• Molar Refractivity: 66.8278 cm^3
• Polarizability: 26.605337 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%; 98%