methyl 4-(dimethoxyphosphoryl)but-2-enoate

• ChemBase ID: 74999
• Molecular Formular: C7H13O5P
• Molecular Mass: 208.148881
• Monoisotopic Mass: 208.05006015
• SMILES: P(=O)(OC)(C/C=C/C(=O)OC)OC
• Canonical SMILES: COC(=O)/C=C/CP(=O)(OC)OC
• InChI: InChI=1S/C7H13O5P/c1-10-7(8)5-4-6-13(9,11-2)12-3/h4-5H,6H2,1-3H3
• InChIKey: PESRINKNQQZURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(dimethoxyphosphoryl)but-2-enoate; methyl (2E)-4-(dimethoxyphosphoryl)but-2-enoate
• IUPAC Traditional name: methyl 4-(dimethoxyphosphoryl)but-2-enoate; methyl (2E)-4-(dimethoxyphosphoryl)but-2-enoate
• Synonyms: Methyl-4-(dimethylphosphono)crotonate, tech; 4-Phosphonocrotonic acid trimethyl ester; Trimethyl 4-phosphonocrotonate, (E)+(Z); 4-磷酸巴豆酸三甲酯, (E)+(Z)

Database IDs

• CAS Number: 86120-40-3
• MDL Number: MFCD00051564
• Beilstein Number: 4987133
• PubChem SID: 162039917
• PubChem CID: 5702556

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.647055
• Log P: 0.647055
• Molar Refractivity: 47.5138 cm^3
• Polarizability: 18.976303 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.647055

PROPERTIES

Physical Property

• Boiling Point: 123-124°C/1mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 90+%

REFERENCES

• Intermediate for Wadsworth-Emmons synthesis of dienoic esters; see Triethyl 4-phosphonocrotonate, A10995.