1-bromo-3-chloro-2,4-difluorobenzene

• ChemBase ID: 100323
• Molecular Formular: C6H2BrClF2
• Molecular Mass: 227.4338864
• Monoisotopic Mass: 225.89964618
• SMILES: Brc1c(c(c(cc1)F)Cl)F
• Canonical SMILES: Brc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C6H2BrClF2/c7-3-1-2-4(9)5(8)6(3)10/h1-2H
• InChIKey: LVPMWOPCTHLVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro-2,4-difluorobenzene
• IUPAC Traditional name: 1-bromo-3-chloro-2,4-difluorobenzene
• Synonyms: 1-Bromo-3-chloro-2,4-difluorobenzene; 3-Chloro-2,4-difluorobromobenzene; 1-Bromo-3-chloro-2,4-difluorobenzene

Database IDs

• CAS Number: 201849-13-0
• MDL Number: MFCD00142590
• PubChem SID: 162086296
• PubChem CID: 2773256

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.631447
• LogD (pH = 7.4): 3.631447
• Log P: 3.631447
• Molar Refractivity: 38.9184 cm^3
• Polarizability: 14.935145 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C
• Density: 1.8

Safety Information

• Storage Warning: Irritant/Light Sensitive