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

• ChemBase ID: 112976
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: c1(c(ccc(c1)F)Br)CCl
• Canonical SMILES: ClCc1cc(F)ccc1Br
• InChI: InChI=1S/C7H5BrClF/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,4H2
• InChIKey: OPMKPLUMLVBPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 857276-61-0
• PubChem SID: 162097669
• PubChem CID: 43350834

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: 16.683668 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil not distilled

Product Information

• Purity: >95%