1-bromo-3-tert-butyl-5-methylbenzene

• ChemBase ID: 75693
• Molecular Formular: C11H15Br
• Molecular Mass: 227.1408
• Monoisotopic Mass: 226.03571248
• SMILES: Brc1cc(cc(c1)C)C(C)(C)C
• Canonical SMILES: Cc1cc(Br)cc(c1)C(C)(C)C
• InChI: InChI=1S/C11H15Br/c1-8-5-9(11(2,3)4)7-10(12)6-8/h5-7H,1-4H3
• InChIKey: VHUIMCRJBRTILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-tert-butyl-5-methylbenzene
• IUPAC Traditional name: 1-bromo-3-tert-butyl-5-methylbenzene
• Synonyms: 1-Bromo-3-(tert-butyl)-5-methylbenzene; 3-Bromo-5-(tert-butyl)toluene

Database IDs

• CAS Number: 193905-94-1
• MDL Number: MFCD09801037
• PubChem SID: 162040611
• PubChem CID: 44118615

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: 22.062235 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant