2-bromo-1-chloro-3-methylbenzene

• ChemBase ID: 89856
• Molecular Formular: C7H6BrCl
• Molecular Mass: 205.47954
• Monoisotopic Mass: 203.93413987
• SMILES: Brc1c(cccc1Cl)C
• Canonical SMILES: Brc1c(C)cccc1Cl
• InChI: InChI=1S/C7H6BrCl/c1-5-3-2-4-6(9)7(5)8/h2-4H,1H3
• InChIKey: ADSIBTDRKLGGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-chloro-3-methylbenzene
• IUPAC Traditional name: 2-bromo-1-chloro-3-methylbenzene
• Synonyms: 2-Bromo-1-chloro-3-methylbenzene; 2-Bromo-3-chlorotoluene

Database IDs

• CAS Number: 69190-56-3
• MDL Number: MFCD00060645
• PubChem SID: 162076711
• PubChem CID: 2735553

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8594644
• LogD (pH = 7.4): 3.8594644
• Log P: 3.8594644
• Molar Refractivity: 43.5268 cm^3
• Polarizability: 16.814253 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70°C/1mm
• Density: 1.57

Safety Information

• Storage Warning: Irritant