dimethyl (3-bromoprop-1-en-2-yl)phosphonate

• ChemBase ID: 74969
• Molecular Formular: C5H10BrO3P
• Molecular Mass: 229.008861
• Monoisotopic Mass: 227.95509281
• SMILES: P(=O)(OC)(OC)C(=C)CBr
• Canonical SMILES: BrCC(=C)P(=O)(OC)OC
• InChI: InChI=1S/C5H10BrO3P/c1-5(4-6)10(7,8-2)9-3/h1,4H2,2-3H3
• InChIKey: OSLSRRQGHGGDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl (3-bromoprop-1-en-2-yl)phosphonate
• IUPAC Traditional name: dimethyl 3-bromoprop-1-en-2-ylphosphonate
• Synonyms: Dimethyl(3-bromo-prop-1-ene-2-yl)phosphonate

Database IDs

• MDL Number: MFCD04112749
• PubChem SID: 162039887
• PubChem CID: 2773765

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7800109
• LogD (pH = 7.4): 0.7800109
• Log P: 0.7800109
• Molar Refractivity: 43.6035 cm^3
• Polarizability: 17.376272 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true