bis(benzyloxy)phosphinic acid

• ChemBase ID: 150054
• Molecular Formular: C14H15O4P
• Molecular Mass: 278.240261
• Monoisotopic Mass: 278.07079559
• SMILES: c1ccc(cc1)COP(=O)(O)OCc1ccccc1
• Canonical SMILES: OP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16)
• InChIKey: HDFFVHSMHLDSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(benzyloxy)phosphinic acid
• IUPAC Traditional name: dibenzyloxyphosphinic acid
• Synonyms: Dibenzyl Hydrogen Phosphate; Dibenzyl Phosphate; Dibenzylphosphoric Acid; Phosphoric Acid Dibenzyl Ester; Dibenzyl phosphate; Phosphoric acid dibenzyl ester; 磷酸二苄酯

Database IDs

• CAS Number: 1623-08-1
• EC Number: 216-602-3
• MDL Number: MFCD00004775
• Beilstein Number: 2055755
• PubChem SID: 162244216; 24893773
• PubChem CID: 74189

CALCULATED PROPERTIES

• Acid pKa: 1.8510659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83085704
• LogD (pH = 7.4): 0.8086556
• Log P: 3.184764
• Molar Refractivity: 72.8417 cm^3
• Polarizability: 28.711704 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 78-80 °C; 78-80 °C(lit.); 78-81°C

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 98%; 99%
• Grade: purum
• Linear Formula: (C6H5CH2O)2P(O)(OH)

DETAILS

Sigma Aldrich - D36550

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - P359400

Eye irritant.

REFERENCES

• Bagley, D. M. et al.; Toxicol. In Vitro 13, 505 (1999)
• Gilleron, L. et al.; Toxicol. In Vitro 11, 641 (1997)