1-(2-bromoethoxy)-4-tert-butylbenzene

• ChemBase ID: 43894
• Molecular Formular: C12H17BrO
• Molecular Mass: 257.16678
• Monoisotopic Mass: 256.04627716
• SMILES: C(c1ccc(cc1)OCCBr)(C)(C)C
• Canonical SMILES: BrCCOc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H17BrO/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-7H,8-9H2,1-3H3
• InChIKey: FUKSVLFLNLWAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-4-tert-butylbenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-4-tert-butylbenzene
• Synonyms: 1-(2-bromoethoxy)-4-tert-butylbenzene; 2-Bromoethyl 4-(tert-butyl)phenyl ether

Database IDs

• CAS Number: 5952-59-0
• MDL Number: MFCD02030708
• PubChem SID: 162048657
• PubChem CID: 1622573

CALCULATED PROPERTIES

• 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
• Polarizability: 24.58786 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 296°C
• Boiling Point: 95 °C @ 0.5mbar; 95°C/0.38mm; 95°C/0.5mm
• Hydrophobicity(logP): 4.619

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%