(1R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene

• ChemBase ID: 140223
• Molecular Formular: C10H12
• Molecular Mass: 132.20228
• Monoisotopic Mass: 132.09390038
• SMILES: C1C=CC2C1[C@H]1C[C@@H]2C=C1
• Canonical SMILES: C1=CC2C(C1)[C@@H]1C=C[C@H]2C1
• InChI: InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2/t7-,8+,9?,10?/m0/s1
• InChIKey: HECLRDQVFMWTQS-AFWXGSBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-tricyclo[5.2.1.0^2,^6]deca-3,8-diene
• IUPAC Traditional name: (1R,7S)-tricyclo[5.2.1.0^2,^6]deca-3,8-diene
• Synonyms: DCPD; 4,7-Methano-3a,4,7,7a-tetrahydroindene; Cyclopentadiene dimer; Dicyclopentadiene; 4,7-亚甲基-3a,4,7,7a-四氢茚; 环戊二烯二聚体; 二聚环戊二烯

Database IDs

• CAS Number: 77-73-6
• EC Number: 201-052-9
• MDL Number: MFCD00078246
• Beilstein Number: 1904092
• PubChem SID: 24899138; 24862723; 24868570; 162234467
• PubChem CID: 15618652

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1641932
• LogD (pH = 7.4): 2.1641932
• Log P: 2.1641932
• Molar Refractivity: 44.4292 cm^3
• Polarizability: 16.519753 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 °C(lit.)
• Boiling Point: 170 °C(lit.)
• Flash Point: 32 °C; 89.6 °F
• Density: 0.986 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.511

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 2048
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 11-20/22-36/37/38-51/53
• Safety Statements: 36/37-61
• GHS Pictograms: GHS02; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H319-H331-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2048 3/PG 3

Product Information

• Purity: ≥95.0% (GC)
• Grade: analytical standard; purum
• Packaging: ampule of 500 mg
• Contains: ~0.05% 2,6-di-tert.-butyl-4-methylphenol as stabilizer; BHT as stabilizer
• Empirical Formula (Hill Notation): C10H12

DETAILS

Sigma Aldrich - 454338

Packaging
1, 2.5 kg in glass bottle
100, 500 g in glass bottle

Sigma Aldrich - 36691

Other Notes
Preparation of cyclopentadiene1