tris(2H5)phenyl phosphate

• ChemBase ID: 135050
• Molecular Formular: C18H15O4P
• Molecular Mass: 326.283061
• Monoisotopic Mass: 326.07079559
• SMILES: c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
• InChIKey: XZZNDPSIHUTMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(^2H₅)phenyl phosphate
• IUPAC Traditional name: tris(^2H₅)phenyl phosphate
• Synonyms: Triphenyl phosphate-d15; 磷酸三苯酯-d15

Database IDs

• MDL Number: MFCD04118268
• PubChem SID: 162229325
• PubChem CID: 71309050

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0876536
• LogD (pH = 7.4): 5.0876536
• Log P: 5.0876536
• Molar Refractivity: 87.4316 cm^3
• Polarizability: 34.87238 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 48-50 °C(lit.)
• Boiling Point: 244 °C/10 mmHg(lit.)
• Mass Shift: M+15

Safety Information

• German water hazard class: 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 341.08 by atom % calculation
• Linear Formula: (C6D5O)3PO

DETAILS

Sigma Aldrich - 615218

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.