1-bromo-3,5-dichloro-2,4,6-trifluorobenzene

• ChemBase ID: 10586
• Molecular Formular: C6BrCl2F3
• Molecular Mass: 279.8694096
• Monoisotopic Mass: 277.85125202
• SMILES: c1(c(c(c(c(c1F)Br)F)Cl)F)Cl
• Canonical SMILES: Fc1c(Cl)c(F)c(c(c1Cl)F)Br
• InChI: InChI=1S/C6BrCl2F3/c7-1-4(10)2(8)6(12)3(9)5(1)11
• InChIKey: CZFXDIJFSGMXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-dichloro-2,4,6-trifluorobenzene
• IUPAC Traditional name: 1-bromo-3,5-dichloro-2,4,6-trifluorobenzene
• Synonyms: 1-Bromo-3,5-dichloro-2,4,6-trifluorobenzene; 2,4,6-Trifluoro-1-bromo-3,5-dichlorobenzene

Database IDs

• CAS Number: 24812-13-3
• MDL Number: MFCD03424469
• PubChem SID: 160973893
• PubChem CID: 2782465

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3781934
• LogD (pH = 7.4): 4.3781934
• Log P: 4.3781934
• Molar Refractivity: 43.9396 cm^3
• Polarizability: 16.985332 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-59.5°C; 58-60°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%