[(3R,5S,7s)-adamantan-1-ylmethylidyne]phosphane

• ChemBase ID: 139801
• Molecular Formular: C11H17P
• Molecular Mass: 180.226441
• Monoisotopic Mass: 180.10678717
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)C#P
• Canonical SMILES: P#C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C11H15P/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2/t8-,9+,10-,11-
• InChIKey: PEMKIUPAYNEFGZ-BIBSGERRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5S,7s)-adamantan-1-ylmethylidyne]phosphane
• IUPAC Traditional name: [(3R,5S,7s)-adamantan-1-ylmethylidyne]phosphane
• Synonyms: 1-(2-Phosphaethynyl)adamantane; 1-Adamantylphosphaethyne; 1-(2-膦杂乙炔基)金刚烷; 1-金刚烷基膦杂乙炔

Database IDs

• CAS Number: 101055-70-3
• MDL Number: MFCD03109639
• PubChem SID: 162234049; 24868145
• PubChem CID: 2784593

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8476
• LogD (pH = 7.4): 2.8476
• Log P: 2.8476
• Molar Refractivity: 49.8676 cm^3
• Polarizability: 20.245577 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (GC/CH)
• Empirical Formula (Hill Notation): C11H15P

DETAILS

Sigma Aldrich - 44478

Packaging
500 mg in glass bottle