4-(bromomethyl)-1,2-dimethoxybenzene

• ChemBase ID: 70765
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: c1(c(cc(cc1)CBr)OC)OC
• Canonical SMILES: COc1cc(CBr)ccc1OC
• InChI: InChI=1S/C9H11BrO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3
• InChIKey: AKPSLMUFDIXDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-(bromomethyl)-1,2-dimethoxybenzene
• Synonyms: 4-(Bromomethyl)-1,2-dimethoxybenzene; 3,4-Dimethoxybenzyl bromide

Database IDs

• CAS Number: 21852-32-4
• MDL Number: MFCD09833606
• PubChem SID: 162036476
• PubChem CID: 10900458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4306407
• LogD (pH = 7.4): 2.4306407
• Log P: 2.4306407
• Molar Refractivity: 51.8348 cm^3
• Polarizability: 19.93401 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%