5-(bromomethyl)-1,2,3-trimethoxybenzene

• ChemBase ID: 116889
• Molecular Formular: C10H13BrO3
• Molecular Mass: 261.11242
• Monoisotopic Mass: 260.00480628
• SMILES: c1(c(cc(cc1OC)CBr)OC)OC
• Canonical SMILES: COc1cc(CBr)cc(c1OC)OC
• InChI: InChI=1S/C10H13BrO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3
• InChIKey: QEGDRYOJTONTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1,2,3-trimethoxybenzene
• IUPAC Traditional name: 5-(bromomethyl)-1,2,3-trimethoxybenzene
• Synonyms: 5-(bromomethyl)-1,2,3-trimethoxybenzene

Database IDs

• MDL Number: MFCD02262191
• PubChem SID: 162101881
• PubChem CID: 10355271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2729695
• LogD (pH = 7.4): 2.2729695
• Log P: 2.2729695
• Molar Refractivity: 58.298 cm^3
• Polarizability: 22.497534 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.27948

Product Information

• Purity: 95+%