1-bromo-3-(tert-butoxy)propane

• ChemBase ID: 237101
• Molecular Formular: C7H15BrO
• Molecular Mass: 195.0974
• Monoisotopic Mass: 194.0306271
• SMILES: C(OCCCBr)(C)(C)C
• Canonical SMILES: BrCCCOC(C)(C)C
• InChI: InChI=1S/C7H15BrO/c1-7(2,3)9-6-4-5-8/h4-6H2,1-3H3
• InChIKey: ZEABOJSSUMGQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(tert-butoxy)propane
• IUPAC Traditional name: 1-bromo-3-(tert-butoxy)propane
• Synonyms: 1-bromo-3-(tert-butoxy)propane

Database IDs

• MDL Number: MFCD11164592
• PubChem SID: 164293011
• PubChem CID: 12710712

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.088454
• LogD (pH = 7.4): 2.088454
• Log P: 2.088454
• Molar Refractivity: 44.0103 cm^3
• Polarizability: 17.033876 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.11

Product Information

• Purity: 95%