1-(bromomethyl)-3-methoxy-5-methylbenzene

• ChemBase ID: 804779
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: c1(cc(cc(c1)C)OC)CBr
• Canonical SMILES: BrCc1cc(OC)cc(c1)C
• InChI: InChI=1S/C9H11BrO/c1-7-3-8(6-10)5-9(4-7)11-2/h3-5H,6H2,1-2H3
• InChIKey: MKSIZXUATJUOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-methoxy-5-methylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-methoxy-5-methylbenzene
• Synonyms: 1-(BROMOMETHYL)-3-METHOXY-5-METHYLBENZENE

Database IDs

• CAS Number: 106116-42-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1017332
• LogD (pH = 7.4): 3.1017332
• Log P: 3.1017332
• Molar Refractivity: 50.4128 cm^3
• Polarizability: 19.117275 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%