2-bromo-1-(bromomethyl)-4-chlorobenzene

• ChemBase ID: 274473
• Molecular Formular: C7H5Br2Cl
• Molecular Mass: 284.3756
• Monoisotopic Mass: 281.84465184
• SMILES: c1(c(ccc(c1)Cl)CBr)Br
• Canonical SMILES: BrCc1ccc(cc1Br)Cl
• InChI: InChI=1S/C7H5Br2Cl/c8-4-5-1-2-6(10)3-7(5)9/h1-3H,4H2
• InChIKey: KZIGUGMFQVNQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(bromomethyl)-4-chlorobenzene
• IUPAC Traditional name: 2-bromo-1-(bromomethyl)-4-chlorobenzene
• Synonyms: 2-bromo-1-(bromomethyl)-4-chlorobenzene

Database IDs

• MDL Number: MFCD12024978
• PubChem SID: 164330383
• PubChem CID: 10613066

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1187806
• LogD (pH = 7.4): 4.1187806
• Log P: 4.1187806
• Molar Refractivity: 51.336 cm^3
• Polarizability: 19.86862 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.5

Product Information

• Purity: 95%