2-methylpropyl 2-bromoacetate

• ChemBase ID: 247325
• Molecular Formular: C6H11BrO2
• Molecular Mass: 195.05434
• Monoisotopic Mass: 193.99424159
• SMILES: C(=O)(OCC(C)C)CBr
• Canonical SMILES: BrCC(=O)OCC(C)C
• InChI: InChI=1S/C6H11BrO2/c1-5(2)4-9-6(8)3-7/h5H,3-4H2,1-2H3
• InChIKey: UOUQDZFAJUNYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-bromoacetate
• IUPAC Traditional name: 2-methylpropyl 2-bromoacetate
• Synonyms: 2-methylpropyl 2-bromoacetate

Database IDs

• MDL Number: MFCD17014696
• PubChem SID: 164303235
• PubChem CID: 521906

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8896906
• LogD (pH = 7.4): 1.8896906
• Log P: 1.8896906
• Molar Refractivity: 38.8937 cm^3
• Polarizability: 15.423692 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.892

Product Information

• Purity: 95%