1,4,7-trimethyl-1,4,7-triazonane

• ChemBase ID: 22382
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: C1CN(CCN(CCN1C)C)C
• Canonical SMILES: CN1CCN(C)CCN(CC1)C
• InChI: InChI=1S/C9H21N3/c1-10-4-6-11(2)8-9-12(3)7-5-10/h4-9H2,1-3H3
• InChIKey: WLDGDTPNAKWAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7-trimethyl-1,4,7-triazonane
• IUPAC Traditional name: 1,4,7-trimethyl-1,4,7-triazonane
• Synonyms: 1,4,7-Trimethyl-1,4,7-triazacyclononane; 1,4,7-Trimethyl-1,4,7-triazacyclononane; 1,4,7-三甲基-1,4,7-三氮杂环壬烷

Database IDs

• CAS Number: 96556-05-7
• MDL Number: MFCD00012359
• Beilstein Number: 4174812
• PubChem SID: 160985689; 24858510; 24889728
• PubChem CID: 546957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.972616
• LogD (pH = 7.4): -2.3280385
• Log P: 0.05593357
• Molar Refractivity: 54.0573 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 152.6 °F; 67 °C
• Density: 0.884 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.473; n20/D 1.473(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C9H21N3

DETAILS

Sigma Aldrich - 311294

Application
Useful ligand for preparing transition metal complexes.1,2,3
Packaging
100, 500 mg in ampule

Sigma Aldrich - 92795

Other Notes
Macrocyclic ligand forming complexes with metal-organyls1,2,3