bis(adamantan-1-yl)phosphane

• ChemBase ID: 140030
• Molecular Formular: C20H31P
• Molecular Mass: 302.433901
• Monoisotopic Mass: 302.21633762
• SMILES: C1C2CC3CC1CC(C2)(C3)PC12CC3CC(C1)CC(C3)C2
• Canonical SMILES: C1C2CC3CC1CC(C2)(C3)PC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H31P/c1-13-2-15-3-14(1)8-19(7-13,9-15)21-20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18,21H,1-12H2
• InChIKey: RRRZOLBZYZWQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(adamantan-1-yl)phosphane
• IUPAC Traditional name: bis(adamantan-1-yl)phosphane
• Synonyms: Bis(adamant-1-yl)phosphine; Bis(tricyclo[3.3.1.13,7]dec-1-yl)phosphine; Di-1-adamantylphosphine; 双(三环[3.3.1.13,7]癸-1-基)膦; 双(金刚烷-1-基)膦; 二-1-金刚烷基膦

Database IDs

• CAS Number: 131211-27-3
• PubChem SID: 162234275
• PubChem CID: 11077518

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.247068
• LogD (pH = 7.4): 3.2531157
• Log P: 3.2532
• Molar Refractivity: 88.627 cm^3
• Polarizability: 35.9287 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-185 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H31P

DETAILS

Sigma Aldrich - 695823

Packaging
2 g in glass bottle
500 mg in glass bottle