diphenoxyphosphinic acid

• ChemBase ID: 77905
• Molecular Formular: C12H11O4P
• Molecular Mass: 250.187101
• Monoisotopic Mass: 250.03949546
• SMILES: O(c1ccccc1)P(=O)(Oc1ccccc1)O
• Canonical SMILES: OP(=O)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)
• InChIKey: ASMQGLCHMVWBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenoxyphosphinic acid
• IUPAC Traditional name: diphenyl phosphate
• Synonyms: DIPHENYL PHOSPHATE, 50% MONO; Diphenyl phosphate; Phosphoric acid diphenyl ester; Diphenyl phosphate; 磷酸二苯酯

Database IDs

• CAS Number: 838-85-7
• EC Number: 212-657-2
• MDL Number: MFCD00003033
• Beilstein Number: 1379164
• PubChem SID: 162042748; 24888299; 24867023
• PubChem CID: 13282

CALCULATED PROPERTIES

• Acid pKa: 0.8719981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6777519
• LogD (pH = 7.4): 0.6753662
• Log P: 3.0517344
• Molar Refractivity: 63.1717 cm^3
• Polarizability: 25.003336 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-66 °C; 62-66 °C(lit.); 62-70°C; 62-70°C

Safety Information

• Storage Warning: Irritant
• RTECS: TC5470000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (T); 97%; 99%
• Grade: technical
• Ignition Residue: ≤3%
• Linear Formula: (C6H5O)2P(O)OH

DETAILS

MP Biomedicals - 05202665

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 850608

Packaging
5, 25 g in glass bottle