cyclopenta-1,3-diene

• ChemBase ID: 126810
• Molecular Formular: C5H6
• Molecular Mass: 66.10114
• Monoisotopic Mass: 66.04695019
• SMILES: C1C=CC=C1
• Canonical SMILES: C1C=CC=C1
• InChI: InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2
• InChIKey: ZSWFCLXCOIISFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopenta-1,3-diene
• IUPAC Systematic name: Cyclopenta-1,3-diene
• IUPAC Traditional name: cyclopentadiene
• Synonyms: Pentole; Pyropentylene; Cyclopentadiene

Database IDs

• CAS Number: 542-92-7
• EC Number: 208-835-4
• Beilstein Number: 471171
• PubChem SID: 162221137
• PubChem CID: 7612
• CHEBI ID: 30664
• Chemspider ID: 7330
• Gmelin ID: 1311
• MeSH Name: 1,3-cyclopentadiene
• Unique Ingredient Identifier: 5DFH9434HF
• Wikipedia Title: Cyclopentadiene

CALCULATED PROPERTIES

• Acid pKa: 16.226988
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.499
• LogD (pH = 7.4): 1.499
• Log P: 1.499
• Molar Refractivity: 25.2382 cm^3
• Polarizability: 8.781344 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: -90.15°C (183K)
• Boiling Point: 38.85 - 42.85°C (312 - 316 K)
• Flash Point: 25 °C
• Density: 786 mg cm^-3
• pKa: 16
• pKb: -2
• Heat Capacity: 115.3 J K^-1 mol^-1
• Std molar entropy: 182.7 J K^-1 mol^-1

Safety Information

• RTECS: GY1000000