1-bromo-2,2-dimethylbutane

• ChemBase ID: 242636
• Molecular Formular: C6H13Br
• Molecular Mass: 165.07142
• Monoisotopic Mass: 164.02006242
• SMILES: C(CBr)(CC)(C)C
• Canonical SMILES: CCC(CBr)(C)C
• InChI: InChI=1S/C6H13Br/c1-4-6(2,3)5-7/h4-5H2,1-3H3
• InChIKey: YEAAJBCWOAEKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,2-dimethylbutane
• IUPAC Traditional name: 1-bromo-2,2-dimethylbutane
• Synonyms: 1-bromo-2,2-dimethylbutane

Database IDs

• MDL Number: MFCD16860587
• PubChem SID: 164298546
• PubChem CID: 10855838

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0883827
• LogD (pH = 7.4): 3.0883827
• Log P: 3.0883827
• Molar Refractivity: 37.0391 cm^3
• Polarizability: 14.457266 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%