1-bromo-2-chloro-4-methylbenzene

• ChemBase ID: 6836
• Molecular Formular: C7H6BrCl
• Molecular Mass: 205.47954
• Monoisotopic Mass: 203.93413987
• SMILES: c1(cc(c(cc1)Br)Cl)C
• Canonical SMILES: Cc1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C7H6BrCl/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: SDTULEXOSNNGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-4-methylbenzene
• IUPAC Traditional name: 1-bromo-2-chloro-4-methylbenzene
• Synonyms: 4-Bromo-3-chlorotoluene; 1-Bromo-2-chloro-4-methylbenzene; 1-Bromo-2-chloro-4-methylbenzene

Database IDs

• CAS Number: 6627-51-6
• MDL Number: MFCD00045161
• PubChem SID: 160970143
• PubChem CID: 138789

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: 16.812933 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/22mm
• Density: 1.54

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%; 99%