2-phenyladamantane

• ChemBase ID: 58487
• Molecular Formular: C16H20
• Molecular Mass: 212.33
• Monoisotopic Mass: 212.15650064
• SMILES: C1C2C(C3CC1CC(C3)C2)c1ccccc1
• Canonical SMILES: C1C2CC3C(C1CC(C2)C3)c1ccccc1
• InChI: InChI=1S/C16H20/c1-2-4-13(5-3-1)16-14-7-11-6-12(9-14)10-15(16)8-11/h1-5,11-12,14-16H,6-10H2
• InChIKey: MWQZYLIXDPNHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyladamantane
• IUPAC Traditional name: 2-phenyladamantane
• Synonyms: 2-Phenyladamantane

Database IDs

• CAS Number: 19066-24-1
• MDL Number: MFCD01321100
• PubChem SID: 162063250
• PubChem CID: 527341

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.30886
• LogD (pH = 7.4): 4.30886
• Log P: 4.30886
• Molar Refractivity: 66.8396 cm^3
• Polarizability: 26.542574 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%