methyl (dimethoxyphosphoryl)formate

• ChemBase ID: 122845
• Molecular Formular: C4H9O5P
• Molecular Mass: 168.085021
• Monoisotopic Mass: 168.01876002
• SMILES: P(=O)(C(=O)OC)(OC)OC
• Canonical SMILES: COC(=O)P(=O)(OC)OC
• InChI: InChI=1S/C4H9O5P/c1-7-4(5)10(6,8-2)9-3/h1-3H3
• InChIKey: VITRIUYHBVKBDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (dimethoxyphosphoryl)formate
• IUPAC Traditional name: methyl (dimethoxyphosphoryl)formate
• Synonyms: methyl (dimethoxyphosphoryl)formate; Methyl dimethoxyphosphinylformate; Trimethyl phosphonoformate; 三甲基膦酰甲酸盐

Database IDs

• CAS Number: 31142-23-1
• MDL Number: MFCD00009846
• Beilstein Number: 1770919
• PubChem SID: 162217198; 24887461
• PubChem CID: 451443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34798184
• LogD (pH = 7.4): 0.34798184
• Log P: 0.34798184
• Molar Refractivity: 32.8068 cm^3
• Polarizability: 13.821993 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-52 °C/0.02 mmHg
• Flash Point: >113 °C; >235.4 °F
• Density: 1.254 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.423; n20/D 1.423(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; 97%
• Linear Formula: (CH3O)2P(O)CO2CH3