5-ethylidenebicyclo[2.2.1]hept-2-ene

• ChemBase ID: 112548
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: C/C=C\1/CC2CC1C=C2
• Canonical SMILES: C/C=C\1/CC2CC1C=C2
• InChI: InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7,9H,5-6H2,1H3
• InChIKey: OJOWICOBYCXEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylidenebicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: 5-ethylidenebicyclo[2.2.1]hept-2-ene
• Synonyms: ETHYLIDENE NORBORNENE

Database IDs

• CAS Number: 16219-75-3
• EC Number: 240-347-7
• PubChem SID: 162097604
• PubChem CID: 5463081

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2972422
• LogD (pH = 7.4): 2.2972422
• Log P: 2.2972422
• Molar Refractivity: 41.4162 cm^3
• Polarizability: 15.418333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-80°C
• Boiling Point: 147.6°C

Safety Information

• RTECS: RB9450000
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16