(dicyclohexylphosphoroso)cyclohexane

• ChemBase ID: 303130
• Molecular Formular: C18H33OP
• Molecular Mass: 296.427781
• Monoisotopic Mass: 296.22690231
• SMILES: C1CCC(CC1)P(=O)(C1CCCCC1)C1CCCCC1
• Canonical SMILES: O=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C18H33OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2
• InChIKey: LEFPWWWXFFNJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dicyclohexylphosphoroso)cyclohexane
• IUPAC Traditional name: (dicyclohexylphosphoroso)cyclohexane
• Synonyms: Tricyclohexylphosphine oxide; 三环己基氧膦

Database IDs

• CAS Number: 13689-19-5
• MDL Number: MFCD00014298

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4203446
• LogD (pH = 7.4): 3.4203446
• Log P: 3.4203446
• Molar Refractivity: 87.1896 cm^3
• Polarizability: 34.97895 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 155-157°C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN3464
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 26-28-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A