2-bromo-1-(bromomethyl)-4-tert-butylbenzene

• ChemBase ID: 804551
• Molecular Formular: C11H14Br2
• Molecular Mass: 306.03686
• Monoisotopic Mass: 303.94622445
• SMILES: c1(c(cc(cc1)C(C)(C)C)Br)CBr
• Canonical SMILES: BrCc1ccc(cc1Br)C(C)(C)C
• InChI: InChI=1S/C11H14Br2/c1-11(2,3)9-5-4-8(7-12)10(13)6-9/h4-6H,7H2,1-3H3
• InChIKey: QENZHAWZLQTEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(bromomethyl)-4-tert-butylbenzene
• IUPAC Traditional name: 2-bromo-1-(bromomethyl)-4-tert-butylbenzene
• Synonyms: 2-BROMO-1-(BROMOMETHYL)-4-TERT-BUTYLBENZENE

Database IDs

• CAS Number: 246139-76-4

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.059792
• LogD (pH = 7.4): 5.059792
• Log P: 5.059792
• Molar Refractivity: 65.1971 cm^3
• Polarizability: 24.970264 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%