7-chloro-3-(1H-imidazol-1-yl)-1,2,4-benzotriazin-1-ium-1-olate

• ChemBase ID: 157964
• Molecular Formular: C10H6ClN5O
• Molecular Mass: 247.64054
• Monoisotopic Mass: 247.02608752
• SMILES: c1cc2c(cc1Cl)[n+](nc(n2)n1ccnc1)[O-]
• Canonical SMILES: Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1
• InChI: InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H
• InChIKey: IQGKIPDJXCAMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(1H-imidazol-1-yl)-1,2,4-benzotriazin-1-ium-1-olate
• IUPAC Traditional name: 7-chloro-3-(imidazol-1-yl)-1,2,4-benzotriazin-1-ium-1-olate
• Synonyms: Triazoxid; 咪唑嗪

Database IDs

• CAS Number: 72459-58-6
• EC Number: 276-668-4
• MDL Number: MFCD00145438
• Beilstein Number: 617803
• PubChem SID: 162252100; 24860173
• PubChem CID: 93422

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.06246653
• LogD (pH = 7.4): 0.5617381
• Log P: 0.5811
• Molar Refractivity: 83.0288 cm^3
• Polarizability: 23.984613 Å^3
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-182 °C
• Flash Point: >100 °C; >212 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 23/25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331
• GHS Precautionary statements: P261-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C10H6ClN5O

DETAILS

Sigma Aldrich - 33373

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH