methyl 2-bromo-3,3-dimethoxypropanoate

• ChemBase ID: 240649
• Molecular Formular: C6H11BrO4
• Molecular Mass: 227.05314
• Monoisotopic Mass: 225.98407083
• SMILES: C(C(=O)OC)(C(OC)OC)Br
• Canonical SMILES: COC(=O)C(C(OC)OC)Br
• InChI: InChI=1S/C6H11BrO4/c1-9-5(8)4(7)6(10-2)11-3/h4,6H,1-3H3
• InChIKey: UPMVUGZONKXPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3,3-dimethoxypropanoate
• IUPAC Traditional name: methyl 2-bromo-3,3-dimethoxypropanoate
• Synonyms: methyl 2-bromo-3,3-dimethoxypropanoate

Database IDs

• MDL Number: MFCD22392188
• PubChem SID: 164296559
• PubChem CID: 11009683

CALCULATED PROPERTIES

• Acid pKa: 19.553988
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0892707
• LogD (pH = 7.4): 1.0892707
• Log P: 1.0892707
• Molar Refractivity: 41.7194 cm^3
• Polarizability: 17.01608 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.567

Product Information

• Purity: 95%