2-bromo-1-(chloromethyl)-4-methoxybenzene

• ChemBase ID: 162935
• Molecular Formular: C8H8BrClO
• Molecular Mass: 235.50552
• Monoisotopic Mass: 233.94470456
• SMILES: c1cc(cc(c1CCl)Br)OC
• Canonical SMILES: COc1ccc(c(c1)Br)CCl
• InChI: InChI=1S/C8H8BrClO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,5H2,1H3
• InChIKey: ZNHQWIUVDRRBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(chloromethyl)-4-methoxybenzene
• IUPAC Traditional name: 2-bromo-1-(chloromethyl)-4-methoxybenzene
• Synonyms: 2-Bromo-1-(chloromethyl)-4-methoxy-benzene; 3-Bromo-4-(chloromethyl)-anisole; 2-Bromo-4-methoxybenzyl Chloride 75% (+ regioisomers)

Database IDs

• CAS Number: 66916-97-0
• PubChem SID: 162257070
• PubChem CID: 18624207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1715693
• LogD (pH = 7.4): 3.1715693
• Log P: 3.1715693
• Molar Refractivity: 50.0109 cm^3
• Polarizability: 19.386086 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B684755

This compound contains up to 25% of the two other regioisiomers.