1-bromo-3,3-dimethylbutane

• ChemBase ID: 273960
• Molecular Formular: C6H13Br
• Molecular Mass: 165.07142
• Monoisotopic Mass: 164.02006242
• SMILES: C(CCBr)(C)(C)C
• Canonical SMILES: BrCCC(C)(C)C
• InChI: InChI=1S/C6H13Br/c1-6(2,3)4-5-7/h4-5H2,1-3H3
• InChIKey: ROKZAMCDHKVZIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,3-dimethylbutane
• IUPAC Traditional name: 1-bromo-3,3-dimethylbutane
• Synonyms: 1-bromo-3,3-dimethylbutane

Database IDs

• CAS Number: 1647-23-0
• MDL Number: MFCD00060844
• PubChem SID: 164329870
• PubChem CID: 137137

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9324753
• LogD (pH = 7.4): 2.9324753
• Log P: 2.9324753
• Molar Refractivity: 37.1931 cm^3
• Polarizability: 14.457008 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.461

Product Information

• Purity: 95%; 95+%