1-(3-bromopropoxy)-2-tert-butylbenzene

• ChemBase ID: 18301
• Molecular Formular: C13H19BrO
• Molecular Mass: 271.19336
• Monoisotopic Mass: 270.06192723
• SMILES: c1(C(C)(C)C)c(OCCCBr)cccc1
• Canonical SMILES: BrCCCOc1ccccc1C(C)(C)C
• InChI: InChI=1S/C13H19BrO/c1-13(2,3)11-7-4-5-8-12(11)15-10-6-9-14/h4-5,7-8H,6,9-10H2,1-3H3
• InChIKey: XFEMNDNCOYAUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropoxy)-2-tert-butylbenzene
• IUPAC Traditional name: 1-(3-bromopropoxy)-2-tert-butylbenzene
• Synonyms: 1-(3-Bromo-propoxy)-2-tert-butyl-benzene

Database IDs

• MDL Number: MFCD00596666
• PubChem SID: 160981608
• PubChem CID: 2185341

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2705755
• LogD (pH = 7.4): 4.2705755
• Log P: 4.2705755
• Molar Refractivity: 68.3793 cm^3
• Polarizability: 26.417206 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false