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

• ChemBase ID: 88402
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: O=C(c1c(cc(cc1)Br)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1cc(Br)ccc1C(=O)OC
• InChI: InChI=1S/C10H9BrO4/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5H,1-2H3
• InChIKey: AMNIKUDFXYWYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl 4-bromobenzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl 4-bromophthalate
• Synonyms: Dimethyl 4-bromobenzene-1,2-dicarboxylate; Dimethyl 4-bromophthalate 98%; Dimethyl 4-bromophthalate

Database IDs

• CAS Number: 87639-57-4; 87369-57-4
• MDL Number: MFCD07772010
• PubChem SID: 162075360
• PubChem CID: 11323262

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: 22.163902 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%