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

• ChemBase ID: 274454
• Molecular Formular: C12H17BrO
• Molecular Mass: 257.16678
• Monoisotopic Mass: 256.04627716
• SMILES: c1(C(C)(C)C)cc(OCCBr)ccc1
• Canonical SMILES: BrCCOc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C12H17BrO/c1-12(2,3)10-5-4-6-11(9-10)14-8-7-13/h4-6,9H,7-8H2,1-3H3
• InChIKey: OUZRRZSDBMZAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-3-tert-butylbenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-3-tert-butylbenzene
• Synonyms: 1-(2-bromoethoxy)-3-tert-butylbenzene

Database IDs

• MDL Number: MFCD11647764
• PubChem SID: 164330364
• PubChem CID: 43351810

CALCULATED PROPERTIES

• Polarizability: 24.588467 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.210616
• LogD (pH = 7.4): 4.210616
• Log P: 4.210616
• Molar Refractivity: 63.5139 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.619

Product Information

• Purity: 95%