1,3-dimethyl 2,5-dibromobenzene-1,3-dicarboxylate

• ChemBase ID: 294591
• Molecular Formular: C10H8Br2O4
• Molecular Mass: 351.97612
• Monoisotopic Mass: 349.87893274
• SMILES: O=C(OC)c1cc(Br)cc(C(=O)OC)c1Br
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1Br)C(=O)OC
• InChI: InChI=1S/C10H8Br2O4/c1-15-9(13)6-3-5(11)4-7(8(6)12)10(14)16-2/h3-4H,1-2H3
• InChIKey: GCPAOHQBVHGERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2,5-dibromobenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 2,5-dibromobenzene-1,3-dicarboxylate
• Synonyms: Dimethyl 2,5-dibromoisophthalate

Database IDs

• CAS Number: 1337958-87-8
• PubChem SID: 180680122
• PubChem CID: 22572012

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.517705
• LogD (pH = 7.4): 3.517705
• Log P: 3.517705
• Molar Refractivity: 65.3542 cm^3
• Polarizability: 25.270775 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%