1,6-dimethyl 2,5-dibromohexanedioate

• ChemBase ID: 289973
• Molecular Formular: C8H12Br2O4
• Molecular Mass: 331.98648
• Monoisotopic Mass: 329.91023286
• SMILES: O=C(OC)C(Br)CCC(Br)C(=O)OC
• Canonical SMILES: COC(=O)C(CCC(C(=O)OC)Br)Br
• InChI: InChI=1S/C8H12Br2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3
• InChIKey: HVICCJCVLLCDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl 2,5-dibromohexanedioate
• IUPAC Traditional name: 1,6-dimethyl 2,5-dibromohexanedioate
• Synonyms: Dimethyl 2,5-dibromohexanedioate

Database IDs

• CAS Number: 868-72-4
• PubChem SID: 180675504
• PubChem CID: 136669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1204848
• LogD (pH = 7.4): 2.1204848
• Log P: 2.1204848
• Molar Refractivity: 57.3306 cm^3
• Polarizability: 23.066225 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%