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

• ChemBase ID: 126089
• Molecular Formular: C8H8
• Molecular Mass: 104.14912
• Monoisotopic Mass: 104.06260026
• SMILES: c12ccccc1CC2
• Canonical SMILES: c1ccc2c(c1)CC2
• InChI: InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2
• InChIKey: UMIVXZPTRXBADB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[4.2.0]octa-1,3,5-triene
• IUPAC Traditional name: benzocyclobutene
• Synonyms: Bicyclo[4.2.0]octa-1,3,5-triene; Benzocyclobutene; BCB; Benzocyclobutene; Bicyclo[4.2.0]octa-1,3,5-triene; 双环[4.2.0]辛-1,3,5-三烯; 苯并环丁烯

Database IDs

• CAS Number: 694-87-1
• MDL Number: MFCD01321219
• PubChem SID: 24850072; 162220430
• PubChem CID: 69667; 24850072
• Wikipedia Title: Benzocyclobutene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5363626
• LogD (pH = 7.4): 2.5363626
• Log P: 2.5363626
• Molar Refractivity: 34.3382 cm^3
• Polarizability: 13.175378 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150 °C/748 mmHg(lit.); 150°C
• Flash Point: 36 °C; 96.8 °F
• Density: 0.957 g/cm^3; 0.957 g/mL at 25 °C(lit.)
• Refractive Index: 1.541; n20/D 1.541(lit.)

Safety Information

• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C8H8

DETAILS

Sigma Aldrich - 164410

Packaging
500 mg in glass bottle