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

• ChemBase ID: 261447
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: c1(c(ccc(c1)CCl)F)Br
• Canonical SMILES: ClCc1ccc(c(c1)Br)F
• InChI: InChI=1S/C7H5BrClF/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,4H2
• InChIKey: WVZWBCYWQAZDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(chloromethyl)-1-fluorobenzene
• IUPAC Traditional name: 2-bromo-4-(chloromethyl)-1-fluorobenzene
• Synonyms: 2-bromo-4-(chloromethyl)-1-fluorobenzene

Database IDs

• MDL Number: MFCD11156114
• PubChem SID: 164317357
• PubChem CID: 12922711

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4719424
• LogD (pH = 7.4): 3.4719424
• Log P: 3.4719424
• Molar Refractivity: 43.7641 cm^3
• Polarizability: 16.689428 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 70°C
• Hydrophobicity(logP): 3.71

Product Information

• Purity: 95%