2-(bromomethyl)-5-methoxy-1,3-dimethylbenzene

• ChemBase ID: 180036
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: C(c1c(cc(cc1C)OC)C)Br
• Canonical SMILES: COc1cc(C)c(c(c1)C)CBr
• InChI: InChI=1S/C10H13BrO/c1-7-4-9(12-3)5-8(2)10(7)6-11/h4-5H,6H2,1-3H3
• InChIKey: OBYQOKVGPQZESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-5-methoxy-1,3-dimethylbenzene
• IUPAC Traditional name: 2-(bromomethyl)-5-methoxy-1,3-dimethylbenzene
• Synonyms: 2,6-Dimethyl-4-methoxybenzyl bromide

Database IDs

• CAS Number: 61000-22-4
• PubChem SID: 164235946
• PubChem CID: 11817049

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6151547
• LogD (pH = 7.4): 3.6151547
• Log P: 3.6151547
• Molar Refractivity: 55.454 cm^3
• Polarizability: 20.866009 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true