5-bromo-1,3-dichloro-2-fluorobenzene

• ChemBase ID: 68618
• Molecular Formular: C6H2BrCl2F
• Molecular Mass: 243.8884832
• Monoisotopic Mass: 241.87009564
• SMILES: c1(c(c(cc(c1)Br)Cl)F)Cl
• Canonical SMILES: Brc1cc(Cl)c(c(c1)Cl)F
• InChI: InChI=1S/C6H2BrCl2F/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
• InChIKey: MMJSIYGLDQNUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-dichloro-2-fluorobenzene
• IUPAC Traditional name: 5-bromo-1,3-dichloro-2-fluorobenzene
• Synonyms: 5-Bromo-1,3-dichloro-2-fluorobenzene; 5-Bromo-1,3-dichloro-2-fluorobenzene; 3,5-Dichloro-4-fluorobromobenzene

Database IDs

• CAS Number: 17318-08-0
• MDL Number: MFCD09996901
• PubChem SID: 162034348
• PubChem CID: 22926230

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0927896
• LogD (pH = 7.4): 4.0927896
• Log P: 4.0927896
• Molar Refractivity: 43.5068 cm^3
• Polarizability: 17.005497 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%