1,1-dichloro-3-oxo-1H,3H-2,8λ5,1-1-oxa-3λ5-aza-2-auracyclopenta[3,4-a][1λ5]pyridin-8-ylium-1-uide

• ChemBase ID: 141538
• Molecular Formular: C6H4AuCl2NO2
• Molecular Mass: 389.97401
• Monoisotopic Mass: 388.92847673
• SMILES: c1cc2[n+](cc1)[Au-](OC2=O)(Cl)Cl
• Canonical SMILES: O=C1O[Au-]([n+]2c1cccc2)(Cl)Cl
• InChI: InChI=1S/C6H5NO2.Au.2ClH/c8-6(9)5-3-1-2-4-7-5;;;/h1-4H,(H,8,9);;2*1H/q;+3;;/p-3
• InChIKey: PKAWSKSRAJXTIH-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichloro-3-oxo-1H,3H-2,8λ^5,1-1-oxa-3λ^5-aza-2-auracyclopenta[3,4-a][1λ^5]pyridin-8-ylium-1-uide
• IUPAC Traditional name: 1,1-dichloro-3-oxo-1H-2,8λ^5,1-1-oxa-3λ^5-aza-2-auracyclopenta[3,4-a][1λ^5]pyridin-8-ylium-1-uide
• Synonyms: Dichloro(2-pyridinecarboxylato)gold; 二氯(2-吡啶甲酸)金

Database IDs

• CAS Number: 88215-41-2
• PubChem SID: 162235772
• PubChem CID: 71310649

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.6895742
• LogD (pH = 7.4): -1.6895742
• Log P: -1.6895742
• Molar Refractivity: 44.2492 cm^3
• Polarizability: 23.698057 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-176 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C6H4NAuCl2O2

DETAILS

Sigma Aldrich - 695173

Packaging
1 g in glass bottle
Application
Gold Catalysts - 21st Century ′Gold Rush′