1-bromo-2-chloro-3,4,5-trifluorobenzene

• ChemBase ID: 99758
• Molecular Formular: C6HBrClF3
• Molecular Mass: 245.4243496
• Monoisotopic Mass: 243.89022437
• SMILES: Brc1c(c(c(c(c1)F)F)F)Cl
• Canonical SMILES: Fc1cc(Br)c(c(c1F)F)Cl
• InChI: InChI=1S/C6HBrClF3/c7-2-1-3(9)5(10)6(11)4(2)8/h1H
• InChIKey: QVKOVRVAPIYNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-3,4,5-trifluorobenzene
• IUPAC Traditional name: 1-bromo-2-chloro-3,4,5-trifluorobenzene
• Synonyms: 1-Bromo-2-chloro-3,4,5-trifluorobenzene

Database IDs

• CAS Number: 122375-83-1
• MDL Number: MFCD00070736
• PubChem SID: 162086007
• PubChem CID: 2773276

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.774149
• LogD (pH = 7.4): 3.774149
• Log P: 3.774149
• Molar Refractivity: 39.1348 cm^3
• Polarizability: 14.896603 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant