2-bromo-4-tert-butyl-1-chlorobenzene

• ChemBase ID: 180509
• Molecular Formular: C10H12BrCl
• Molecular Mass: 247.55928
• Monoisotopic Mass: 245.98109006
• SMILES: c1(c(cc(cc1)C(C)(C)C)Br)Cl
• Canonical SMILES: Clc1ccc(cc1Br)C(C)(C)C
• InChI: InChI=1S/C10H12BrCl/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6H,1-3H3
• InChIKey: ZMPAAERDSQBWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-tert-butyl-1-chlorobenzene
• IUPAC Traditional name: 2-bromo-4-tert-butyl-1-chlorobenzene
• Synonyms: 2-Bromo-4-tert-butyl-1-chlorobenzene

Database IDs

• CAS Number: 61024-95-1
• PubChem SID: 164236419
• PubChem CID: 12307746

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8910995
• LogD (pH = 7.4): 4.8910995
• Log P: 4.8910995
• Molar Refractivity: 57.1515 cm^3
• Polarizability: 22.25343 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true