(5E)-5-ethylidenebicyclo[2.2.1]hept-2-ene

• ChemBase ID: 286867
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: C/C=C\1/C2C=CC(C2)C1
• 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/b8-2+
• InChIKey: OJOWICOBYCXEKR-KRXBUXKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-ethylidenebicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: ethylidene norbornene
• Synonyms: 5-Ethylidenebicyclo[2.2.1]hept-2-ene; 5-Ethylidene-2-norbornene, endo + exo; 5-Ethylidenebicyclo[2.2.1]hept-2-ene; 5-亚乙基-2-降冰片烯, endo + exo

Database IDs

• CAS Number: 16219-75-3
• EC Number: 240-347-7
• MDL Number: MFCD00167576
• PubChem SID: 180672398
• PubChem CID: 5365543

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

• Apperance: Liquid
• Boiling Point: 146°C
• Flash Point: 38°C(101°F)
• Density: 0.89

Safety Information

• RTECS: RB9450000
• European Hazard Symbols: X
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-20-36/37/38
• Safety Statements: 9-23-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H332-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95+%; 98%, stab. with 100ppm 4-tert-butylcatechol