2-(bromomethyl)-5-(2H3)methoxy-1,3,4-trimethylbenzene

• ChemBase ID: 173178
• Molecular Formular: C11H15BrO
• Molecular Mass: 243.1402
• Monoisotopic Mass: 242.0306271
• SMILES: c1(c(cc(c(c1C)CBr)C)OC)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CBr
• InChI: InChI=1S/C11H15BrO/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5H,6H2,1-4H3
• InChIKey: BQCXIUHIWADJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-5-(^2H₃)methoxy-1,3,4-trimethylbenzene
• IUPAC Traditional name: 2-(bromomethyl)-5-(^2H₃)methoxy-1,3,4-trimethylbenzene
• Synonyms: 2-(Bromomethyl)-5-methoxy-1,3,4-trimethyl-benzene-d3; 4-Methoxy-2,3,6-trimethylbenzyl Bromide-d3

Database IDs

• CAS Number: 1189693-80-8
• PubChem SID: 164229088
• PubChem CID: 45039735

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1285763
• LogD (pH = 7.4): 4.1285763
• Log P: 4.1285763
• Molar Refractivity: 60.4952 cm^3
• Polarizability: 22.617971 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Tetrahydrofuran
• Apperance: Colourless Oil

REFERENCES

• Bestmann, H.J., et al.: Liebigs Ann. Chem., 10, 1740 (1984)