λ1-rhodium(1+) ion bis(acetonitrile) cycloocta-1,5-diene tetrafluoroboranuide

• ChemBase ID: 142222
• Molecular Formular: C12H18BF4N2Rh
• Molecular Mass: 379.9948328
• Monoisotopic Mass: 380.05542087
• SMILES: [B-](F)(F)(F)F.CC#N.CC#N.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.CC#N.CC#N.[Rh+]
• InChI: InChI=1S/C8H12.2C2H3N.BF4.Rh/c1-2-4-6-8-7-5-3-1;2*1-2-3;2-1(3,4)5;/h1-2,7-8H,3-6H2;2*1H3;;/q;;;-1;+1
• InChIKey: KSMAFOANQHYEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion bis(acetonitrile) cycloocta-1,5-diene tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion 1,5-cyclooctadiene bis(acetonitrile) tetrafluoroborate
• Synonyms: Bis(acetonitrile)(1,5-cyclooctadiene)rhodium(I)tetrafluoroborate; 二(乙腈)(1,5-环辛二烯)四氟硼酸铑(I)

Database IDs

• CAS Number: 32679-02-0
• MDL Number: MFCD06798085
• PubChem SID: 162236452; 24883086
• PubChem CID: 11132655

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.832706
• LogD (pH = 7.4): 2.832706
• Log P: 2.832706
• Molar Refractivity: 39.0412 cm^3
• Polarizability: 14.319889 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

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): C12H18BF4N2Rh

DETAILS

Sigma Aldrich - 640360

Packaging
1, 5 g in glass bottle