methyl 2-(dimethoxyphosphoryl)prop-2-enoate

• ChemBase ID: 137376
• Molecular Formular: C6H11O5P
• Molecular Mass: 194.122301
• Monoisotopic Mass: 194.03441008
• SMILES: COC(=O)C(=C)P(=O)(OC)OC
• Canonical SMILES: COC(=O)C(=C)P(=O)(OC)OC
• InChI: InChI=1S/C6H11O5P/c1-5(6(7)9-2)12(8,10-3)11-4/h1H2,2-4H3
• InChIKey: HRTGCDRCJQKACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(dimethoxyphosphoryl)prop-2-enoate
• IUPAC Traditional name: methyl 2-(dimethoxyphosphoryl)prop-2-enoate
• Synonyms: Trimethyl 2-phosphonoacrylate; 三甲基 2-膦酰丙烯酸酯

Database IDs

• CAS Number: 55168-74-6
• MDL Number: MFCD00042838
• Beilstein Number: 1778576
• PubChem SID: 162231639
• PubChem CID: 3016938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3012213
• LogD (pH = 7.4): 0.3012213
• Log P: 0.3012213
• Molar Refractivity: 42.2806 cm^3
• Polarizability: 17.165886 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92 °C/0.1 mmHg(lit.)
• Flash Point: 105 °C; 221 °F
• Density: 1.249 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Contains: 0.5% 2,6-di-tert-butyl-p-cresol as stabilizer
• Linear Formula: (CH3O)2P(O)C(=CH2)CO2CH3