dimethyl [2-(dimethoxyphosphoryl)phenyl]phosphonate

• ChemBase ID: 145228
• Molecular Formular: C10H16O6P2
• Molecular Mass: 294.177962
• Monoisotopic Mass: 294.04221149
• SMILES: COP(=O)(c1ccccc1P(=O)(OC)OC)OC
• Canonical SMILES: COP(=O)(c1ccccc1P(=O)(OC)OC)OC
• InChI: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-7-5-6-8-10(9)18(12,15-3)16-4/h5-8H,1-4H3
• InChIKey: TUKTVDDATWNXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [2-(dimethoxyphosphoryl)phenyl]phosphonate
• IUPAC Traditional name: dimethyl 2-(dimethoxyphosphoryl)phenylphosphonate
• Synonyms: Tetramethyl-1,2-phenylenediphosphonate; Tetramethyl 1,2-phenylenediphosphonate; 1,2-Bis(dimethoxyphosphoryl)benzene; 1,2-双(二甲氧基磷酰基)苯; 1,2-双(二甲氧基磷酸基)苯

Database IDs

• CAS Number: 15104-46-8
• MDL Number: MFCD00142461
• PubChem SID: 162239438; 24870511
• PubChem CID: 2733153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8218
• LogD (pH = 7.4): 1.8218
• Log P: 1.8218
• Molar Refractivity: 66.364 cm^3
• Polarizability: 27.136223 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 80-82°C; 82-83 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN3464
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 20-26-36/37-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: C6H4[P(O)(OCH3)2]2

DETAILS

Sigma Aldrich - 468355

Packaging
1, 5 g in glass bottle