chlorobis(3R,5S,7s)-adamantan-1-ylphosphane

• ChemBase ID: 144404
• Molecular Formular: C20H30ClP
• Molecular Mass: 336.878961
• Monoisotopic Mass: 336.17736527
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)P(Cl)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: ClP([C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C20H30ClP/c21-22(19-7-13-1-14(8-19)3-15(2-13)9-19)20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2/t13-,14+,15-,16-,17+,18-,19-,20-
• InChIKey: BVOJCPQWSXCCKU-RWTPHSKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chlorobis(3R,5S,7s)-adamantan-1-ylphosphane
• IUPAC Traditional name: chlorobis(3R,5S,7s)-adamantan-1-ylphosphane
• Synonyms: Bis(1-adamantyl)phosphinous chloride; Bis(tricyclo[3.3.1.13,7]dec-1-yl)phosphinous chloride; Diadamantylchlorophosphine; Di(1-adamantyl)chlorophosphine

Database IDs

• CAS Number: 157282-19-4
• MDL Number: MFCD18910707
• PubChem SID: 162238619
• PubChem CID: 11110495

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.209565
• LogD (pH = 7.4): 4.213647
• Log P: 4.2137
• Molar Refractivity: 93.9633 cm^3
• Polarizability: 37.724678 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 168-173 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 14-23/24/25-34-40-48/23-59
• Safety Statements: 26-36/37/39-45-59
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H261-H314-H351-H372-H420
• GHS Precautionary statements: P231 + P232-P280-P305 + P351 + P338-P310-P422
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%
• Impurities: 1% CCl4(may contain up to)
• Empirical Formula (Hill Notation): C20H30ClP

DETAILS

Sigma Aldrich - 737267

Packaging
1 g in glass bottle
250 mg in glass bottle