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

• ChemBase ID: 100794
• Molecular Formular: C7H5Br2F
• Molecular Mass: 267.9210032
• Monoisotopic Mass: 265.87420238
• SMILES: BrCc1cc(c(cc1)F)Br
• Canonical SMILES: BrCc1ccc(c(c1)Br)F
• InChI: InChI=1S/C7H5Br2F/c8-4-5-1-2-7(10)6(9)3-5/h1-3H,4H2
• InChIKey: ZRWSODQPUJMFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(bromomethyl)-1-fluorobenzene
• IUPAC Traditional name: 2-bromo-4-(bromomethyl)-1-fluorobenzene
• Synonyms: 2-Bromo-4-(bromomethyl)-1-fluorobenzene; 3-Bromo-4-fluorobenzyl bromide; 2-Bromo-4-(bromomethyl)-1-fluorobenzene

Database IDs

• CAS Number: 78239-71-1; 78239-66-4
• MDL Number: MFCD09037367
• PubChem SID: 162087882
• PubChem CID: 12922710

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: 17.795519 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41°C
• Boiling Point: 130°C/0.5mm

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95+%