tert-butyldicyclohexylphosphane

• ChemBase ID: 135907
• Molecular Formular: C16H31P
• Molecular Mass: 254.391101
• Monoisotopic Mass: 254.21633762
• SMILES: CC(C)(C)P(C1CCCCC1)C1CCCCC1
• Canonical SMILES: CC(P(C1CCCCC1)C1CCCCC1)(C)C
• InChI: InChI=1S/C16H31P/c1-16(2,3)17(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h14-15H,4-13H2,1-3H3
• InChIKey: MQYZHXLHUNLBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldicyclohexylphosphane
• IUPAC Traditional name: tert-butyldicyclohexylphosphane
• Synonyms: Dicyclohexyl-tert-butylphosphine; tert-Butyldicyclohexylphosphine; 二环己基叔丁基膦; 叔丁基二环己基膦

Database IDs

• CAS Number: 93634-87-8
• MDL Number: MFCD03426984
• PubChem SID: 24883844; 162230178
• PubChem CID: 4643319

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0827417
• LogD (pH = 7.4): 4.082868
• Log P: 4.3113
• Molar Refractivity: 82.8358 cm^3
• Polarizability: 31.49577 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.939 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 2845
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 17
• Safety Statements: 6-16-27-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H250
• GHS Precautionary statements: P222-P231-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2845 4.2/PG 1

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H31P

DETAILS

Sigma Aldrich - 651605

Packaging
1, 5 g in glass bottle