3-ethenylbicyclo[4.2.0]octa-1,3,5-triene

• ChemBase ID: 143543
• Molecular Formular: C10H10
• Molecular Mass: 130.1864
• Monoisotopic Mass: 130.07825032
• SMILES: C=Cc1ccc2c(c1)CC2
• Canonical SMILES: C=Cc1ccc2c(c1)CC2
• InChI: InChI=1S/C10H10/c1-2-8-3-4-9-5-6-10(9)7-8/h2-4,7H,1,5-6H2
• InChIKey: DTGDMPJDZKDHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethenylbicyclo[4.2.0]octa-1,3,5-triene
• IUPAC Traditional name: 3-ethenylbicyclo[4.2.0]octa-1,3,5-triene
• Synonyms: VBCB; 3-Ethenyl(bicyclo[4.2.0]-octa-1,3,5-triene); 4-Vinylbenzocyclobutene; 3-乙烯基（双环[4.2.0]-八-1,3,5-三烯）; 4-乙烯基苯并环丁烯

Database IDs

• CAS Number: 99717-87-0
• MDL Number: MFCD09834065
• PubChem SID: 162237761
• PubChem CID: 22172249

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2730649
• LogD (pH = 7.4): 3.2730649
• Log P: 3.2730649
• Molar Refractivity: 44.0245 cm^3
• Polarizability: 16.718193 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 168.8 °F; 76 °C
• Density: 0.962 g/mL at 25 °C
• Refractive Index: n20/D 1.578

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10

DETAILS

Sigma Aldrich - 733377

Packaging
1 g in glass bottle