1,4,7-triazonane trihydrochloride

• ChemBase ID: 147931
• Molecular Formular: C6H18Cl3N3
• Molecular Mass: 238.58622
• Monoisotopic Mass: 237.05663063
• SMILES: C1CNCCNCCN1.Cl.Cl.Cl
• Canonical SMILES: N1CCNCCNCC1.Cl.Cl.Cl
• InChI: InChI=1S/C6H15N3.3ClH/c1-2-8-5-6-9-4-3-7-1;;;/h7-9H,1-6H2;3*1H
• InChIKey: HNPMVNQYFPWBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7-triazonane trihydrochloride
• IUPAC Traditional name: 1,4,7-triazacyclononane trihydrochloride
• Synonyms: 1,4,7-Triazacyclononane trihydrochloride; 1,4,7-三氮杂环壬烷 三盐酸盐

Database IDs

• CAS Number: 58966-93-1
• MDL Number: MFCD00074887
• Beilstein Number: 5287631
• PubChem SID: 24889387; 24859794; 162242112
• PubChem CID: 2724990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -6.3792334
• LogD (pH = 7.4): -3.9821448
• Log P: -1.0932102
• Molar Refractivity: 38.1732 cm^3
• Polarizability: 15.640824 Å^3
• Polar Surface Area: 36.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥98.0% (AT); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C6H15N3 · 3HCl

DETAILS

Sigma Aldrich - 329495

Application
Possible reagent for compleximetric titrations with high cation-binding selectivity.
Packaging
1 g in glass bottle

Sigma Aldrich - 90615

Application
Possible reagent for compleximetric titrations with high cation-binding selectivity.