1,4-dimethyl 2-bromobenzene-1,4-dicarboxylate

• ChemBase ID: 7824
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: c1c(C(=O)OC)c(cc(c1)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1ccc(c(c1)Br)C(=O)OC
• InChI: InChI=1S/C10H9BrO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3
• InChIKey: VUMPFOPENBVFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-bromobenzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-bromobenzene-1,4-dicarboxylate
• Synonyms: Dimethyl bromoterephthalate

Database IDs

• CAS Number: 18643-86-2
• MDL Number: MFCD00060638
• PubChem SID: 160971131
• PubChem CID: 87741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7489524
• LogD (pH = 7.4): 2.7489524
• Log P: 2.7489524
• Molar Refractivity: 57.7314 cm^3
• Polarizability: 22.164576 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%