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

• ChemBase ID: 68571
• Molecular Formular: C8H8BrCl
• Molecular Mass: 219.50612
• Monoisotopic Mass: 217.94978994
• SMILES: c1(c(c(cc(c1)Cl)C)Br)C
• Canonical SMILES: Clc1cc(C)c(c(c1)C)Br
• InChI: InChI=1S/C8H8BrCl/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,1-2H3
• InChIKey: CFMPIQSLDJXNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103724-99-8
• MDL Number: MFCD07780649
• PubChem SID: 162034302
• PubChem CID: 5324738

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: 18.539125 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.716

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%