(3R,5S,7s)-1-iodoadamantane

• ChemBase ID: 148344
• Molecular Formular: C10H15I
• Molecular Mass: 262.13057
• Monoisotopic Mass: 262.02184848
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)I
• Canonical SMILES: I[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C10H15I/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2/t7-,8+,9-,10-
• InChIKey: PXVOATXCSSPUEM-CHIWXEEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-1-iodoadamantane
• IUPAC Traditional name: (3R,5S,7s)-1-iodoadamantane
• Synonyms: 1-Iodoadamantane; 1-碘金刚烷

Database IDs

• CAS Number: 768-93-4
• MDL Number: MFCD00134444
• PubChem SID: 162242520; 24863210
• PubChem CID: 136609

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3356383
• LogD (pH = 7.4): 3.3356383
• Log P: 3.3356383
• Molar Refractivity: 55.2597 cm^3
• Polarizability: 21.903868 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-76 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H15I

DETAILS

Sigma Aldrich - 377198

Packaging
5 g in glass bottle
Application
Employed in the free-radical carbonylation reactions with alkenes.1,2