1,1-dichloro-1-ruthenacyclotrideca-3,7,11-triene

• ChemBase ID: 141045
• Molecular Formular: C12H18Cl2Ru
• Molecular Mass: 334.24732
• Monoisotopic Mass: 333.98290494
• SMILES: C1/C=C\CC/C=C/C[Ru](C/C=C/C1)(Cl)Cl
• Canonical SMILES: Cl[Ru]1(Cl)C/C=C/CC/C=C\CC/C=C/C1
• InChI: InChI=1S/C12H18.2ClH.Ru/c1-3-5-7-9-11-12-10-8-6-4-2;;;/h3-6,11-12H,1-2,7-10H2;2*1H;/q;;;+2/p-2
• InChIKey: RSRAKQPWMXANGM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichloro-1-ruthenacyclotrideca-3,7,11-triene
• IUPAC Traditional name: 1,1-dichloro-1-ruthenacyclotrideca-3,7,11-triene
• Synonyms: Dichloro(dodeca-2,6,10-triene-1,12-diyl)ruthenium(IV); Dichloro-2,6,10-dodecatrienylene-ruthenium; Dichloro[(1,2,3,6,7,10,11,12-η)-2,6,10-dodecatriene-1,12-diyl]-ruthenium; Dichloro[(2,6,10-dodecatriene)-1,12-diyl]ruthenium(IV); 二氯(十二碳-2,6,10-三烯-1,12-二基)钌(IV); 二氯-2,6,10-十二碳三烯-钌; 二氯[(1,2,3,6,7,10,11,12-η)-2,6,10-十二碳三烯-1,12-二基]-钌; 二氯(2,6,10-十二碳三烯-1,12-二基)钌(IV)

Database IDs

• CAS Number: 12170-97-7
• MDL Number: MFCD08459354
• PubChem SID: 162235281
• PubChem CID: 12504351

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8562
• LogD (pH = 7.4): 3.8562
• Log P: 3.8562
• Molar Refractivity: 71.3888 cm^3
• Polarizability: 30.051092 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C12H18Cl2Ru

DETAILS

Sigma Aldrich - 701475

Application
Catalysts used in the deprotection of N-allyl amides and lactams5
Catalyst for:
• Redox isomerization/transfer hydrogenation1
• Deprotection of N-allyl amides and lactams2
• Isomerization of allylamines3
• Isomerization of allylic alcohols into carbonyl compounds4
Packaging
500 mg in glass bottle