dimethyl (prop-2-en-1-yl)phosphonate

• ChemBase ID: 74965
• Molecular Formular: C5H11O3P
• Molecular Mass: 150.112801
• Monoisotopic Mass: 150.04458084
• SMILES: P(=O)(OC)(OC)CC=C
• Canonical SMILES: COP(=O)(CC=C)OC
• InChI: InChI=1S/C5H11O3P/c1-4-5-9(6,7-2)8-3/h4H,1,5H2,2-3H3
• InChIKey: ZOSQAGGCVFVCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl (prop-2-en-1-yl)phosphonate
• IUPAC Traditional name: dimethyl prop-2-en-1-ylphosphonate
• Synonyms: Dimethyl(allyl)phosphonate; Allylphosphonic acid dimethyl ester; Dimethyl allylphosphonate; 烯丙基磷酸二甲酯

Database IDs

• CAS Number: 757-54-0
• MDL Number: MFCD00014951
• Beilstein Number: 1756526
• PubChem SID: 162039883
• PubChem CID: 136570

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6451314
• LogD (pH = 7.4): 0.6451314
• Log P: 0.6451314
• Molar Refractivity: 35.4291 cm^3
• Polarizability: 14.429607 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 41-42°C/0.5mm
• Refractive Index: 1.4370

Safety Information

• TSCA Listed: 否

Product Information

• Purity: tech. 85%