1,4-diethyl 2-bromobenzene-1,4-dicarboxylate

• ChemBase ID: 113064
• Molecular Formular: C12H13BrO4
• Molecular Mass: 301.13322
• Monoisotopic Mass: 299.9997209
• SMILES: c1(c(cc(C(=O)OCC)cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)Br)C(=O)OCC
• InChI: InChI=1S/C12H13BrO4/c1-3-16-11(14)8-5-6-9(10(13)7-8)12(15)17-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: NJVLRKTULNWMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-bromobenzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-diethyl 2-bromobenzene-1,4-dicarboxylate
• Synonyms: 1,4-diethyl 2-bromobenzene-1,4-dicarboxylate

Database IDs

• CAS Number: 154239-21-1
• PubChem SID: 162098295
• PubChem CID: 11033938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4625683
• LogD (pH = 7.4): 3.4625683
• Log P: 3.4625683
• Molar Refractivity: 67.2286 cm^3
• Polarizability: 25.774166 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Product Information

• Purity: >97%