tris(2-methylphenyl) phosphate

• ChemBase ID: 111974
• Molecular Formular: C21H21O4P
• Molecular Mass: 368.362801
• Monoisotopic Mass: 368.11774578
• SMILES: Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C
• Canonical SMILES: Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C
• InChI: InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3
• InChIKey: YSMRWXYRXBRSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-methylphenyl) phosphate
• IUPAC Traditional name: tricresyl phosphate
• Synonyms: TRI-o-CRESYL PHOSPHATE; Tricresyl phosphate; TCP; Tritolyl phosphate, mixture of isomers; tricresylphosphate; tri-o-cresyl phosphate; TOCe; tritolyl phosphate; tolyl phosphate; tri-o-tolyl ester of phosphoric acid; Tricresyl phosphate; 磷酸三甲苯酯, 异构体混合物

Database IDs

• CAS Number: 1330-78-5; 78-30-8
• EC Number: 215-548-8
• MDL Number: MFCD02102116
• Merck Index: 149763
• PubChem SID: 162098202
• PubChem CID: 6527
• Chemspider ID: 21106216
• Wikipedia Title: Tricresyl_phosphate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.627918
• LogD (pH = 7.4): 6.627918
• Log P: 6.627918
• Molar Refractivity: 102.5552 cm^3
• Polarizability: 40.091312 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: colourless liquid
• Melting Point: -25°C; -40 °C
• Boiling Point: 255 °C (10mm Hg); 265°C/10mm
• Flash Point: > 225 °C; >110°C(230°F)
• Density: 1.162 g/ml; 1.167

Safety Information

• RTECS: TD0350000
• European Hazard Symbols: Nature polluting (N); Toxic (T); X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 21/22-51/53; R:39/23/24/25-51/53
• Safety Statements: 36/37-57; S:28-45-61-20/21
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS09
• GHS Hazard statements: H301-H311-H411-H401
• GHS Precautionary statements: P280-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: 98%, ortho-isomers <1%