4-methylphenyl diphenyl phosphate

• ChemBase ID: 287142
• Molecular Formular: C19H17O4P
• Molecular Mass: 340.309641
• Monoisotopic Mass: 340.08644565
• SMILES: O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C19H17O4P/c1-16-12-14-19(15-13-16)23-24(20,21-17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h2-15H,1H3
• InChIKey: OJUZRFGUKHQNJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphenyl diphenyl phosphate
• IUPAC Traditional name: cresyl diphenyl phosphate
• Synonyms: Diphenyl p-tolyl phosphate; Phosphoric acid diphenyl methylphenyl ester; Cresyl diphenyl phosphate; Diphenyl methylphenyl phosphate, mixture of isomers; 磷酸二苯基甲苯酯

Database IDs

• CAS Number: 26444-49-5
• EC Number: 247-693-8
• MDL Number: MFCD00014920
• PubChem SID: 180672673
• PubChem CID: 6528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.601075
• LogD (pH = 7.4): 5.601075
• Log P: 5.601075
• Molar Refractivity: 92.4728 cm^3
• Polarizability: 36.558937 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -38°C
• Boiling Point: 390°C
• Flash Point: 232°C(450°F)
• Density: 1.21
• Refractive Index: 1.5630

Safety Information

• RTECS: TC5520000
• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN3082
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-50/53
• Safety Statements: 23-36-57-60
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Hazard statements: H400-H410-H302
• GHS Precautionary statements: P273-P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 94%; 95+%