1-phenyladamantane

• ChemBase ID: 58488
• Molecular Formular: C16H20
• Molecular Mass: 212.33
• Monoisotopic Mass: 212.15650064
• SMILES: C1C2CC3(CC1CC(C3)C2)c1ccccc1
• Canonical SMILES: C1C2CC3CC1CC(C2)(C3)c1ccccc1
• InChI: InChI=1S/C16H20/c1-2-4-15(5-3-1)16-9-12-6-13(10-16)8-14(7-12)11-16/h1-5,12-14H,6-11H2
• InChIKey: XACJBFHSZJWBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyladamantane
• IUPAC Traditional name: 1-phenyladamantane
• Synonyms: 1-Phenyladamantane; Adamant-1-ylbenzene

Database IDs

• CAS Number: 780-68-7
• MDL Number: MFCD00154936
• PubChem SID: 162063251
• PubChem CID: 522696

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3218875
• LogD (pH = 7.4): 4.3218875
• Log P: 4.3218875
• Molar Refractivity: 66.7661 cm^3
• Polarizability: 26.541847 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-85°C
• Partition Coefficient: 6.032

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%