5-bromo-2-chloro-1,3-dimethylbenzene

• ChemBase ID: 6817
• Molecular Formular: C8H8BrCl
• Molecular Mass: 219.50612
• Monoisotopic Mass: 217.94978994
• SMILES: c1(cc(c(c(c1)C)Cl)C)Br
• Canonical SMILES: Brc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C8H8BrCl/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
• InChIKey: PKTXUGAXFJNLQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-1,3-dimethylbenzene
• IUPAC Traditional name: 5-bromo-2-chloro-1,3-dimethylbenzene
• Synonyms: 5-Bromo-2-chloro-m-xylene; 5-Bromo-2-chloro-1,3-xylene

Database IDs

• CAS Number: 206559-40-2
• MDL Number: MFCD03094622
• PubChem SID: 160970124
• PubChem CID: 2735555

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3728857
• LogD (pH = 7.4): 4.3728857
• Log P: 4.3728857
• Molar Refractivity: 48.568 cm^3
• Polarizability: 18.535902 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131°C/1mm
• Density: 1.48

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%