diethyl (3-bromoprop-1-en-1-yl)phosphonate

• ChemBase ID: 74907
• Molecular Formular: C7H14BrO3P
• Molecular Mass: 257.062021
• Monoisotopic Mass: 255.98639294
• SMILES: P(=O)(/C=C/CBr)(OCC)OCC
• Canonical SMILES: CCOP(=O)(/C=C/CBr)OCC
• InChI: InChI=1S/C7H14BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h5,7H,3-4,6H2,1-2H3
• InChIKey: YTQMZWCJYREOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (3-bromoprop-1-en-1-yl)phosphonate
• IUPAC Traditional name: diethyl 3-bromoprop-1-en-1-ylphosphonate
• Synonyms: Diethyl (3-bromoprop-1-(E)-en-1-yl)phosphonate 95%

Database IDs

• CAS Number: 66498-59-7
• MDL Number: MFCD09998304
• PubChem SID: 162039825
• PubChem CID: 5702525

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7315948
• LogD (pH = 7.4): 1.7315948
• Log P: 1.7315948
• Molar Refractivity: 53.2795 cm^3
• Polarizability: 20.955965 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75°C
• Density: 1.34
• Refractive Index: 1.479

Safety Information

• Storage Warning: Irritant