(2,4,6-tri-tert-butylphenyl)phosphane

• ChemBase ID: 143371
• Molecular Formular: C18H31P
• Molecular Mass: 278.412501
• Monoisotopic Mass: 278.21633762
• SMILES: CC(C)(C)c1cc(c(c(c1)C(C)(C)C)P)C(C)(C)C
• Canonical SMILES: Pc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C18H31P/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3
• InChIKey: KKBLXTRANCKMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-tri-tert-butylphenyl)phosphane
• IUPAC Traditional name: (2,4,6-tri-tert-butylphenyl)phosphane
• Synonyms: (2,4,6-Tri-tert-butylphenyl)phosphine

Database IDs

• CAS Number: 83115-12-2
• MDL Number: MFCD00233314
• PubChem SID: 162237591
• PubChem CID: 10956836

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.1318
• LogD (pH = 7.4): 6.1318
• Log P: 6.1318
• Molar Refractivity: 88.272 cm^3
• Polarizability: 34.983185 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 175-180 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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): C18H31P

DETAILS

Sigma Aldrich - 706604

Packaging
1 g in glass bottle
250 mg in glass bottle