1-isocyanatoadamantane

• ChemBase ID: 34588
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C1C2CC3(CC1CC(C2)C3)N=C=O
• Canonical SMILES: O=C=NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H15NO/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
• InChIKey: VBHCPGFCIQDXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatoadamantane
• IUPAC Traditional name: 1-isocyanatoadamantane
• Synonyms: 1-Isocyanatoadamantane; 1-ADAMANTYL ISOCYANATE

Database IDs

• CAS Number: 4411-25-0
• MDL Number: MFCD00134405
• PubChem SID: 160997895
• PubChem CID: 2059995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0487869
• LogD (pH = 7.4): 2.0487869
• Log P: 2.0487869
• Molar Refractivity: 48.955 cm^3
• Polarizability: 19.29806 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.593

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%