chlororuthenium; methanidylidyneoxidanium; tris(triphenylphosphane)

• ChemBase ID: 150534
• Molecular Formular: C55H45ClOP3Ru
• Molecular Mass: 951.389483
• Monoisotopic Mass: 951.14152763
• SMILES: [C-]#[O+].c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Ru]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[O+]#[C-].[Ru]Cl
• InChI: InChI=1S/3C18H15P.CO.ClH.Ru/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;/h3*1-15H;;1H;/q;;;;;+1/p-1
• InChIKey: MVJRXTSUBHUUPN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chlororuthenium; methanidylidyneoxidanium; tris(triphenylphosphane)
• IUPAC Traditional name: carbon monoxide; chlororuthenium; tris(triphenylphosphine)
• Synonyms: Carbonylchlorohydridotris(triphenylphosphine)ruthenium(II); 羰基氯氢三(三苯基膦)钌(II)

Database IDs

• CAS Number: 16971-33-8
• EC Number: 241-051-0
• MDL Number: MFCD00049804
• PubChem SID: 162244695; 24860276
• PubChem CID: 10985870

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1066
• LogD (pH = 7.4): 5.1066
• Log P: 5.1066
• Molar Refractivity: 81.6229 cm^3
• Polarizability: 32.34495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 204-206 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: [(C6H5)3P]3Ru(CO)(Cl)H

DETAILS

Sigma Aldrich - 334995

Packaging
1, 5 g in glass bottle