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

• ChemBase ID: 273923
• Molecular Formular: C7H5Br2Cl
• Molecular Mass: 284.3756
• Monoisotopic Mass: 281.84465184
• SMILES: c1(c(ccc(c1)Br)Cl)CBr
• Canonical SMILES: BrCc1cc(Br)ccc1Cl
• InChI: InChI=1S/C7H5Br2Cl/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2
• InChIKey: LARDKFQCEKGHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 149965-41-3
• MDL Number: MFCD11036378
• PubChem SID: 164329833
• PubChem CID: 11558280

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: 19.869673 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 4.5

Product Information

• Purity: 95%; 95+%