5-phenylbicyclo[2.2.1]hept-2-ene

• ChemBase ID: 796784
• Molecular Formular: C13H14
• Molecular Mass: 170.25026
• Monoisotopic Mass: 170.10955045
• SMILES: C12CC(C=C1)C(C2)c1ccccc1
• Canonical SMILES: C1=CC2CC1C(C2)c1ccccc1
• InChI: InChI=1S/C13H14/c1-2-4-11(5-3-1)13-9-10-6-7-12(13)8-10/h1-7,10,12-13H,8-9H2
• InChIKey: PGNNHYNYFLXKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylbicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: 5-phenylbicyclo[2.2.1]hept-2-ene
• Synonyms: 5-Phenylbicyclo[2.2.1]hept-2-ene

Database IDs

• CAS Number: 6143-30-2

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.392057
• LogD (pH = 7.4): 3.392057
• Log P: 3.392057
• Molar Refractivity: 56.0602 cm^3
• Polarizability: 21.516823 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%