2-bromo-4-tert-butyl-1-methylbenzene

• ChemBase ID: 797970
• Molecular Formular: C11H15Br
• Molecular Mass: 227.1408
• Monoisotopic Mass: 226.03571248
• SMILES: c1(c(cc(cc1)C(C)(C)C)Br)C
• Canonical SMILES: Cc1ccc(cc1Br)C(C)(C)C
• InChI: InChI=1S/C11H15Br/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7H,1-4H3
• InChIKey: VEIYGWKHCOGECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-tert-butyl-1-methylbenzene
• IUPAC Traditional name: 2-bromo-4-tert-butyl-1-methylbenzene
• Synonyms: 2-Bromo-4-tert-butyl-1-methyl-benzene

Database IDs

• CAS Number: 61024-94-0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.800476
• LogD (pH = 7.4): 4.800476
• Log P: 4.800476
• Molar Refractivity: 57.3879 cm^3
• Polarizability: 22.063221 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%