1-(1-bromoethyl)-4-tert-butylbenzene

• ChemBase ID: 266666
• Molecular Formular: C12H17Br
• Molecular Mass: 241.16738
• Monoisotopic Mass: 240.05136254
• SMILES: C(c1ccc(cc1)C(Br)C)(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)C(C)(C)C)Br
• InChI: InChI=1S/C12H17Br/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-9H,1-4H3
• InChIKey: UCYDYXJGZGNKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-bromoethyl)-4-tert-butylbenzene
• IUPAC Traditional name: 1-(1-bromoethyl)-4-tert-butylbenzene
• Synonyms: 1-(1-bromoethyl)-4-tert-butylbenzene

Database IDs

• MDL Number: MFCD11180260
• PubChem SID: 164322576
• PubChem CID: 11521571

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7076144
• LogD (pH = 7.4): 4.7076144
• Log P: 4.7076144
• Molar Refractivity: 61.9931 cm^3
• Polarizability: 23.872543 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.279

Product Information

• Purity: 95%