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

• ChemBase ID: 291306
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: Fc1ccc(Br)cc1CCl
• Canonical SMILES: ClCc1cc(Br)ccc1F
• InChI: InChI=1S/C7H5BrClF/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,4H2
• InChIKey: JKXAKUDNMINKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1020992-68-0
• MDL Number: MFCD11156107
• PubChem SID: 180676837
• PubChem CID: 43200121

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: 16.682833 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%