ammonium diazaniumyltetraisothiocyanatochromiumtriuide hydrate

• ChemBase ID: 129243
• Molecular Formular: C4H12CrN7OS4
• Molecular Mass: 354.44048
• Monoisotopic Mass: 353.93912454
• SMILES: [NH4+].S=C=N[Cr-3]([NH3+])([NH3+])(N=C=S)(N=C=S)N=C=S.O
• Canonical SMILES: [NH3+][Cr-3](N=C=S)(N=C=S)(N=C=S)(N=C=S)[NH3+].[NH4+].O
• InChI: InChI=1S/4CNS.Cr.3H3N.H2O/c4*2-1-3;;;;;/h;;;;;3*1H3;1H2/q4*-1;+3;;;;/p+1
• InChIKey: GXUDINOISGOIAV-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium diazaniumyltetraisothiocyanatochromiumtriuide hydrate
• IUPAC Traditional name: ammonium diammoniotetraisothiocyanatochromiumtriuide hydrate
• Synonyms: ammonium tetrathiocyanato-; diamminechromate(III),Reinecke salt; ammonium reineckate; Reinecke's salt

Database IDs

• CAS Number: 13573-16-5
• PubChem SID: 162223537
• PubChem CID: 57459298
• Chemspider ID: 21106473
• Wikipedia Title: Reinecke's_salt

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7506695
• LogD (pH = 7.4): 4.223402
• Log P: 4.2344
• Molar Refractivity: 93.5594 cm^3
• Polarizability: 30.878105 Å^3
• Polar Surface Area: 104.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in hot water
• Apperance: dark red solid
• Melting Point: 270 °C
• Boiling Point: decomposes

Safety Information

• RTECS: na
• Risk Statements: 20/21/22
• Safety Statements: 36
• Main Hazard: toxic