tris(propan-2-yl) phosphate

• ChemBase ID: 144623
• Molecular Formular: C9H21O4P
• Molecular Mass: 224.234401
• Monoisotopic Mass: 224.11774578
• SMILES: CC(C)OP(=O)(OC(C)C)OC(C)C
• Canonical SMILES: CC(OP(=O)(OC(C)C)OC(C)C)C
• InChI: InChI=1S/C9H21O4P/c1-7(2)11-14(10,12-8(3)4)13-9(5)6/h7-9H,1-6H3
• InChIKey: OXFUXNFMHFCELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(propan-2-yl) phosphate
• IUPAC Traditional name: triisopropylphosphate
• Synonyms: Triisopropyl phosphate; 磷酸三异丙基酯

Database IDs

• CAS Number: 513-02-0
• EC Number: 208-150-0
• MDL Number: MFCD00015490
• PubChem SID: 24879424; 162238835
• PubChem CID: 68188

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4339273
• LogD (pH = 7.4): 2.4339273
• Log P: 2.4339273
• Molar Refractivity: 55.601 cm^3
• Polarizability: 22.723223 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 224 °C(lit.)
• Flash Point: 23 °C; 73.4 °F
• Density: 0.970 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4070(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10-36/37/38-50
• Safety Statements: 16-26-36-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 95%
• Linear Formula: PO(OCH(CH3)2)3

DETAILS

Sigma Aldrich - 554669

Packaging
1 kg in glass bottle
100 g in glass bottle