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

• ChemBase ID: 68869
• Molecular Formular: C7H5Br2F
• Molecular Mass: 267.9210032
• Monoisotopic Mass: 265.87420238
• SMILES: C(c1c(cc(cc1)F)Br)Br
• Canonical SMILES: BrCc1ccc(cc1Br)F
• InChI: InChI=1S/C7H5Br2F/c8-4-5-1-2-6(10)3-7(5)9/h1-3H,4H2
• InChIKey: QPLUIZXBWYUFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(bromomethyl)-4-fluorobenzene
• IUPAC Traditional name: 2-bromo-1-(bromomethyl)-4-fluorobenzene
• Synonyms: 2-Bromo-4-fluorobenzylbromide; 2-Bromo-1-(bromomethyl)-4-fluorobenzene; alpha,2-Dibromo-4-fluorotoluene; 2-Bromo-4-fluorobenzyl bromide; 2-bromo-1-(bromomethyl)-4-fluorobenzene

Database IDs

• CAS Number: 61150-57-0
• MDL Number: MFCD03840524
• PubChem SID: 162034599
• PubChem CID: 10706977

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: 17.79018 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50°C; 51 - 53°C
• Boiling Point: 128-130°C/23mm
• Hydrophobicity(logP): 3.93

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%