1,4-dimethyl 2,3-dibromobutanedioate

• ChemBase ID: 84681
• Molecular Formular: C6H8Br2O4
• Molecular Mass: 303.93332
• Monoisotopic Mass: 301.87893274
• SMILES: O=C(C(C(C(=O)OC)Br)Br)OC
• Canonical SMILES: COC(=O)C(C(C(=O)OC)Br)Br
• InChI: InChI=1S/C6H8Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3
• InChIKey: XQBOXCHKENCESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2,3-dibromobutanedioate
• IUPAC Traditional name: 1,4-dimethyl 2,3-dibromobutanedioate
• Synonyms: Dimethyl 2,3-dibromobutane-1,4-dioate; Dimethyl 2,3-dibromosuccinate

Database IDs

• CAS Number: 1186-98-7
• MDL Number: MFCD00077961
• PubChem SID: 162071797
• PubChem CID: 103493

CALCULATED PROPERTIES

• Acid pKa: 18.12001
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7764958
• LogD (pH = 7.4): 1.7764958
• Log P: 1.5431625
• Molar Refractivity: 47.8206 cm^3
• Polarizability: 19.562578 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60°C

Safety Information

• Storage Warning: Corrosive/Flammable/Harmful/Irritant/Lachrymatory/Light Sensitive