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

• ChemBase ID: 179949
• Molecular Formular: C7H5Br2F
• Molecular Mass: 267.9210032
• Monoisotopic Mass: 265.87420238
• SMILES: C(c1c(ccc(c1)Br)F)Br
• Canonical SMILES: BrCc1cc(Br)ccc1F
• InChI: InChI=1S/C7H5Br2F/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2
• InChIKey: ZLXSSLJXCUISKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(bromomethyl)-1-fluorobenzene
• IUPAC Traditional name: 4-bromo-2-(bromomethyl)-1-fluorobenzene
• Synonyms: 2-Fluoro-5-bromobenzyl bromide; 4-bromo-2-(bromomethyl)-1-fluorobenzene

Database IDs

• CAS Number: 99725-12-9
• MDL Number: MFCD09038457
• PubChem SID: 164235859
• PubChem CID: 13553295

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6574378
• LogD (pH = 7.4): 3.6574378
• Log P: 3.6574378
• Molar Refractivity: 46.7476 cm^3
• Polarizability: 17.789246 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 3.93

Product Information

• Purity: 95%