2,2,4,4-tetrachloro-6-heptadecyl-1λ3,3,5-trioxa-2,4-dichromacyclohex-1(6)-ene

• ChemBase ID: 137184
• Molecular Formular: C18H35Cl4Cr2O3
• Molecular Mass: 545.2729
• Monoisotopic Mass: 543.0150457
• SMILES: CCCCCCCCCCCCCCCCCC1=[O][Cr](O[Cr](O1)(Cl)Cl)(Cl)Cl
• Canonical SMILES: CCCCCCCCCCCCCCCCCC1=[O][Cr](O[Cr](O1)(Cl)Cl)(Cl)Cl
• InChI: InChI=1S/C18H36O2.4ClH.2Cr.O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;;/h2-17H2,1H3,(H,19,20);4*1H;;;/q;;;;;+2;+3;/p-5
• InChIKey: XTWNWGGJFRILSZ-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,4-tetrachloro-6-heptadecyl-1λ^3,3,5-trioxa-2,4-dichromacyclohex-1(6)-ene
• IUPAC Traditional name: 2,2,4,4-tetrachloro-6-heptadecyl-1λ^3,3,5-trioxa-2,4-dichromacyclohex-1(6)-ene
• Synonyms: QUILON® S chromium complex solution; QUILON® S 铬络合物 溶液

Database IDs

• CAS Number: 15242-96-3
• EC Number: 239-286-9
• MDL Number: MFCD00217789
• PubChem SID: 162231449; 24866362
• PubChem CID: 407033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.1766
• LogD (pH = 7.4): 8.1766
• Log P: 8.1766
• Molar Refractivity: 122.9254 cm^3
• Polarizability: 49.959095 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -35 °C
• Boiling Point: ~82 °C
• Flash Point: 2 °C; 36 °F
• Density: 0.924 g/mL at 25 °C

Safety Information

• RTECS: GB7280000
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-34
• Safety Statements: 16-26-36/37/39-45
• RID/ADR: UN 2924 3/PG 2

Product Information

• Concentration: 5.5-6.0 wt. % Cr in isopropanol
• Empirical Formula (Hill Notation): C18H35Cl4Cr2O3

DETAILS

Sigma Aldrich - 420905

Legal Information
DuPont Product
QUILON is a registered trademark of E. I. du Pont de Nemours and Company