1-(bromomethyl)-2,4-dichlorobenzene

• ChemBase ID: 180208
• Molecular Formular: C7H5BrCl2
• Molecular Mass: 239.9246
• Monoisotopic Mass: 237.89516752
• SMILES: c1(c(ccc(c1)Cl)CBr)Cl
• Canonical SMILES: BrCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H5BrCl2/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2
• InChIKey: RGLQSFFFIREZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2,4-dichlorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-2,4-dichlorobenzene
• Synonyms: 2,4-dichlorobenzyl bromide; 1-(bromomethyl)-2,4-dichlorobenzene

Database IDs

• CAS Number: 20443-99-6
• MDL Number: MFCD03208523
• PubChem SID: 164236118
• PubChem CID: 10988373

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9540725
• LogD (pH = 7.4): 3.9540725
• Log P: 3.9540725
• Molar Refractivity: 48.518 cm^3
• Polarizability: 18.761757 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27 - 29°C
• Hydrophobicity(logP): 4.35

Product Information

• Purity: 95%; 95+%