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

• ChemBase ID: 270286
• Molecular Formular: C13H19BrO
• Molecular Mass: 271.19336
• Monoisotopic Mass: 270.06192723
• SMILES: c1(C(C)(C)C)cc(OCCCBr)ccc1
• Canonical SMILES: BrCCCOc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C13H19BrO/c1-13(2,3)11-6-4-7-12(10-11)15-9-5-8-14/h4,6-7,10H,5,8-9H2,1-3H3
• InChIKey: NUGGUJOPIXSFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropoxy)-3-tert-butylbenzene
• IUPAC Traditional name: 1-(3-bromopropoxy)-3-tert-butylbenzene
• Synonyms: 1-(3-bromopropoxy)-3-tert-butylbenzene

Database IDs

• MDL Number: MFCD11647763
• PubChem SID: 164326196
• PubChem CID: 43169668

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: 26.416336 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.948

Product Information

• Purity: 95%