cyclohexa-1,4-diene

• ChemBase ID: 110418
• Molecular Formular: C6H8
• Molecular Mass: 80.12772
• Monoisotopic Mass: 80.06260026
• SMILES: C1C=CCC=C1
• Canonical SMILES: C1=CCC=CC1
• InChI: InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2
• InChIKey: UVJHQYIOXKWHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexa-1,4-diene
• IUPAC Systematic name: Cyclohexa-1,4-diene
• IUPAC Traditional name: 1,4-cyclohexadiene
• Synonyms: 1,4-Cyclohexadiene; 1,4-Cyclohexadiene; 1,4-Dihydrobenzene; 1,4-CYCLOHEXADIENE; 1,4-二氢苯; 1,4-环己二烯

Database IDs

• CAS Number: 628-41-1
• EC Number: 211-043-1
• MDL Number: MFCD00001535
• Beilstein Number: 1900733
• PubChem SID: 24857385; 162095826; 24847665
• PubChem CID: 12343
• CHEBI ID: 37611
• Chemspider ID: 11838
• Gmelin ID: 1656
• MeSH Name: 1,4-cyclohexadiene
• Wikipedia Title: 1,4-Cyclohexadiene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9435687
• LogD (pH = 7.4): 1.9435687
• Log P: 1.9435687
• Molar Refractivity: 29.8392 cm^3
• Polarizability: 10.6272135 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: -49°C; -50.15°C (223K)
• Boiling Point: 81.85°C (355K); 88-89 °C(lit.); 88-90°C
• Flash Point: 19.4 °F; -6°C(21°F); -7 °C
• Density: 0.847; 0.847 g/mL at 25 °C(lit.); 847 mg cm^-3
• Refractive Index: 1.472; 1.4735; n20/D 1.472(lit.); n20/D 1.473
• Heat Capacity: 142.2 J K^-1 mol^-1
• Std enthalpy of combustion: -3573.5--3567.5 kJ mol^-1
• Std enthalpy of formation: 63.0-69.2 kJ mol^-1
• Std molar entropy: 189.37 J K^-1 mol^-1

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 45-46-11-48/20/21/22; 45-46-11-48/20/21/22-65; R45 R46 R11 R48/20/21/22
• Safety Statements: 53-16-45; 53-9-16-20-23-33-36/39-45; S53 S45
• TSCA Listed: 是
• GHS Pictograms: GHS flame; GHS health hazard; GHS02; GHS08
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  3

  2

  0
• GHS Hazard statements: 225, 340, 350, 373; H225-H340-H350-H304-H373; H225-H340-H350-H373
• GHS Precautionary statements: 201, 210, 308+313; P201-P210-P308 + P313; P210-P241-P301+P310-P303+P361+P353-P405-P501A
• 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 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%; 97% stab. with 0.1% BHT
• Grade: purum
• Impurities: 3% benzene
• Contains: ~0.1% hydroquinone as stabilizer; ~0.2% 2,6-di-tert-butyl-4-methylphenol as stabilizer
• Empirical Formula (Hill Notation): C6H8

DETAILS

MP Biomedicals - 05214930

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 28910

Other Notes
Reagent for selectively cleaving benzyl esters in the presence of benzyl ethers by catalytic H-transfer1,2

Sigma Aldrich - 125415

Application
Forms benzene at elevated temperatures in the presence of a ruthenium(II)-triphenylphosphine catalyst.1
Useful for the reduction of radical intermediates formed in electron-transfer mediated ring-opening reactions
Packaging
5, 25, 100 mL in glass bottle