1,3-dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate

• ChemBase ID: 804084
• Molecular Formular: C11H11BrO4
• Molecular Mass: 287.10664
• Monoisotopic Mass: 285.98407083
• SMILES: O(C(=O)c1ccc(c(c1)C(=O)OC)CBr)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C(=O)OC)CBr
• InChI: InChI=1S/C11H11BrO4/c1-15-10(13)7-3-4-8(6-12)9(5-7)11(14)16-2/h3-5H,6H2,1-2H3
• InChIKey: ANRZBUXUDASAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate
• Synonyms: 4-BROMOMETHYL-ISOPHTHALIC ACID DIMETHYL ESTER

Database IDs

• CAS Number: 16281-94-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.752937
• LogD (pH = 7.4): 2.752937
• Log P: 2.752937
• Molar Refractivity: 62.959 cm^3
• Polarizability: 23.872814 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%