5-bromo-1,2,3-trichlorobenzene

• ChemBase ID: 68668
• Molecular Formular: C6H2BrCl3
• Molecular Mass: 260.34308
• Monoisotopic Mass: 257.8405451
• SMILES: c1(c(c(cc(c1)Br)Cl)Cl)Cl
• Canonical SMILES: Brc1cc(Cl)c(c(c1)Cl)Cl
• InChI: InChI=1S/C6H2BrCl3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
• InChIKey: VZUMVBQMJFFYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2,3-trichlorobenzene
• IUPAC Traditional name: 5-bromo-1,2,3-trichlorobenzene
• Synonyms: 5-Bromo-1,2,3-trichlorobenzene; 5-Bromo-1,2,3-trichlorobenzene; 3,4,5-Trichlorobromobenzene

Database IDs

• CAS Number: 21928-51-8
• MDL Number: MFCD00155009
• PubChem SID: 162034398
• PubChem CID: 4124400

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5541325
• LogD (pH = 7.4): 4.5541325
• Log P: 4.5541325
• Molar Refractivity: 48.0952 cm^3
• Polarizability: 19.107628 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%