1-bromo-3-chloro-5-methylbenzene

• ChemBase ID: 87771
• Molecular Formular: C7H6BrCl
• Molecular Mass: 205.47954
• Monoisotopic Mass: 203.93413987
• SMILES: Brc1cc(cc(c1)C)Cl
• Canonical SMILES: Cc1cc(Cl)cc(c1)Br
• InChI: InChI=1S/C7H6BrCl/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
• InChIKey: YRIKDGJWRMHTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro-5-methylbenzene
• IUPAC Traditional name: 1-bromo-3-chloro-5-methylbenzene
• Synonyms: 1-Bromo-3-chloro-5-methylbenzene; 3-Bromo-5-chlorotoluene 98%; 1-Bromo-3-chloro-5-methylbenzene; 3-BROMO-5-CHLOROTOLUENE

Database IDs

• CAS Number: 329944-72-1
• MDL Number: MFCD08437596
• PubChem SID: 162074811
• PubChem CID: 10774638

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: 16.798801 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%