dicyclohexyl[4-(propan-2-yl)phenyl]phosphane

• ChemBase ID: 142850
• Molecular Formular: C21H33P
• Molecular Mass: 316.460481
• Monoisotopic Mass: 316.23198769
• SMILES: CC(C)c1ccc(cc1)P(C1CCCCC1)C1CCCCC1
• Canonical SMILES: CC(c1ccc(cc1)P(C1CCCCC1)C1CCCCC1)C
• InChI: InChI=1S/C21H33P/c1-17(2)18-13-15-21(16-14-18)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-17,19-20H,3-12H2,1-2H3
• InChIKey: NPDGEUFCMFKRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyclohexyl[4-(propan-2-yl)phenyl]phosphane
• IUPAC Traditional name: dicyclohexyl(4-isopropylphenyl)phosphane
• Synonyms: Dicyclohexyl[4-(1-methylethyl)phenyl]phosphine; Dicyclohexyl(4-isopropylphenyl)phosphine; 二环己基(4-异丙基苯基)膦

Database IDs

• CAS Number: 1202865-62-0
• MDL Number: MFCD16621411
• PubChem SID: 162237076
• PubChem CID: 71310799

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.934925
• LogD (pH = 7.4): 6.08345
• Log P: 6.3224
• Molar Refractivity: 98.1885 cm^3
• Polarizability: 39.204205 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 24-28 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C21H33P

DETAILS

Sigma Aldrich - 710970

Packaging
1 g in glass bottle